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Chemical ID: 6050254

Chemical ID:

6050254

Name [?]:

methyl 2-[1,4-dimethyl-5-(o-tolylmethyl)-6-oxo-pyrimidin-2-yl]sulfanylacetate

SMILES [?]:

Cc1ccccc1Cc2c(nc(n(c2=O)C)SCC(=O)OC)C

InChi [?]:

InChI=1/C17H20N2O3S/c1-11-7-5-6-8-13(11)9-14-12(2)18-17(19(3)16(14)21)23-10-15(20)22-4/h5-8H,9-10H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,23,16,22,4,5,3,6,8,18,2,10,7,9,19,14,12,11,13,20,15,21,17/rA:23nCCCCCCCCCCNCNCOCSCCOOCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;d11;s12;s9s13;d14;s13;s12;s17;s18;d19;s19;s21;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₀N₂O₃S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3753
Area:	540.336
Solvation:	-3.13314
Coulombic:	-41.1736

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	332.418
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.02
LogP (Chemaxon):	3.02

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value