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Chemical ID: 4434631
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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