(6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C20H20N4O3S — CID 8727696

IUPAC(6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=S)N1c1ccccc1
InChIInChI=1S/C20H20N4O3S/c1-13-17(19(25)22(2)3)18(14-8-7-11-16(12-14)24(26)27)21-20(28)23(13)15-9-5-4-6-10-15/h4-12,18H,1-3H3,(H,21,28)/t18-/m1/s1
InChIKeyZOXHJCFQWLZWLA-GOSISDBHSA-N
MW396.47 g/mol
LogP3.39
Rot. Bonds4

About (6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

(6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 8727696) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is (6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID8727696
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name(6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=S)N1c1ccccc1
InChIInChI=1S/C20H20N4O3S/c1-13-17(19(25)22(2)3)18(14-8-7-11-16(12-14)24(26)27)21-20(28)23(13)15-9-5-4-6-10-15/h4-12,18H,1-3H3,(H,21,28)/t18-/m1/s1
InChIKeyZOXHJCFQWLZWLA-GOSISDBHSA-N
XLogP3.39
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7993931
methyl 2-[(6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
CID 9242208
N,N,4-trimethyl-6-(3-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 46802451
(6S)-N-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 41039508
ethyl 3-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 10916697
6-(4-chloro-3-nitrophenyl)-N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42994798
6-(3-fluorophenyl)-N,N,4-trimethyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 17481344
N,N,3,4-tetramethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 18079465
(6S)-N,N,4-trimethyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
CID 8727729
(6R)-3-(4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 41464350
prop-2-enyl (6R)-4-methyl-6-(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8727766
methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650119

Frequently Asked Questions

What is the IUPAC name of (6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of (6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 8727696) is (6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)N(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=S)N1c1ccccc1.
What is the InChIKey of (6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is ZOXHJCFQWLZWLA-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-13-17(19(25)22(2)3)18(14-8-7-11-16(12-14)24(26)27)21-20(28)23(13)15-9-5-4-6-10-15/h4-12,18H,1-3H3,(H,21,28)/t18-/m1/s1.
What are the key properties of (6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
(6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 8727696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).