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Chemical ID: 5390899
Chemical ID:
5390899
Name [?]:
2-methoxyethyl 4-methyl-6-(1-naphthyl)-2-thioxo-3,6-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
CC1=C(C(NC(=S)N1)c2cccc3c2cccc3)C(=O)OCCOC
InChi [?]:
InChI=1/C19H20N2O3S/c1-12-16(18(22)24-11-10-23-2)17(21-19(25)20-12)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,17H,10-11H2,1-2H3,(H2,20,21,25)
InChi Info:
AuxInfo=1/1/N:1,25,17,16,11,18,12,15,10,23,22,2,13,14,9,3,4,19,6,8,5,20,24,21,7/rA:25cCCCCNCSNCCCCCCCCCCCOOCCOC/rB:s1;d2;s3;s4;s5;d6;s2s6;s4;s9;d10;s11;d12;d9s13;s14;d15;s16;s13d17;s3;d19;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.23207 |
Area: | 533.931 |
Solvation: | -4.11621 |
Coulombic: | -52.3956 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 356.44 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.14 |
LogP (Chemaxon): | 1.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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