Chemical ID: 4434631

Cc1ccc(cc1[N+](=O)[O-])C2C(=C(N=C(N2)S)C)C(=O)OC
Chemical ID:
4434631
Name [?]:
methyl 4-methyl-6-(4-methyl-3-nitro-phenyl)-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate
SMILES [?]:
Cc1ccc(cc1[N+](=O)[O-])C2C(=C(N=C(N2)S)C)C(=O)OC
InChi [?]:
InChI=1/C14H15N3O4S/c1-7-4-5-9(6-10(7)17(19)20)12-11(13(18)21-3)8(2)15-14(22)16-12/h4-6,12H,1-3H3,(H2,15,16,22)
InChi Info:
AuxInfo=1/1/N:1,18,22,3,4,6,2,13,5,7,12,11,19,15,14,16,8,20,9,10,21,17/E:(19,20)/CRV:17.5/rA:22cCCCCCCCN+OO-CCCNCNSCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;s11;d12;s13;d14;s11s15;s15;s13;s12;d19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H15N3O4S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:5.04325
Area:496.89
Solvation:-7.379
Coulombic:-50.3656
Bond Count [?]
All:23
Single:16
Double:7
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:321.353
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:1.78
LogP (Chemaxon):2.09

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Descriptor Annotations

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