ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6620735

Chemical ID:

6620735

Name [?]:

2-cyclopropyl-6-phenyl-pyrimidin-4-ol

SMILES [?]:

c1ccc(cc1)c2cc(nc(n2)C3CC3)O

InChi [?]:

InChI=1/C13H12N2O/c16-12-8-11(9-4-2-1-3-5-9)14-13(15-12)10-6-7-10/h1-5,8,10H,6-7H2,(H,14,15,16)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,14,15,8,4,13,7,9,11,12,10,16/E:(2,3)(4,5)(6,7)/rA:16nCCCCCCCCCNCNCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s11;s13;s13s14;s9;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₂N₂O
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.96867
Area:	399.833
Solvation:	-2.02715
Coulombic:	-28.6569

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	212.247
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	2.6
LogP (Chemaxon):	4.02

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