2-benzylsulfanyl-4-(2,4-dihydroxyphenyl)-6-methyl-N-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxamide

C25H22N4O5S — CID 45276111

IUPAC2-benzylsulfanyl-4-(2,4-dihydroxyphenyl)-6-methyl-N-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)N=C(SCc2ccccc2)N1
InChIInChI=1S/C25H22N4O5S/c1-15-22(24(32)27-17-8-5-9-18(12-17)29(33)34)23(20-11-10-19(30)13-21(20)31)28-25(26-15)35-14-16-6-3-2-4-7-16/h2-13,23,30-31H,14H2,1H3,(H,26,28)(H,27,32)
InChIKeyQZKXCRWQSNLJQJ-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.85
Rot. Bonds6

About 2-benzylsulfanyl-4-(2,4-dihydroxyphenyl)-6-methyl-N-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxamide

2-benzylsulfanyl-4-(2,4-dihydroxyphenyl)-6-methyl-N-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 45276111) has the molecular formula C25H22N4O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(2,4-dihydroxyphenyl)-6-methyl-N-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(2,4-dihydroxyphenyl)-6-methyl-N-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxamide
PubChem CID45276111
Molecular FormulaC25H22N4O5S
Molecular Weight490.54 g/mol
Exact Mass490.13
IUPAC Name2-benzylsulfanyl-4-(2,4-dihydroxyphenyl)-6-methyl-N-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)N=C(SCc2ccccc2)N1
InChIInChI=1S/C25H22N4O5S/c1-15-22(24(32)27-17-8-5-9-18(12-17)29(33)34)23(20-11-10-19(30)13-21(20)31)28-25(26-15)35-14-16-6-3-2-4-7-16/h2-13,23,30-31H,14H2,1H3,(H,26,28)(H,27,32)
InChIKeyQZKXCRWQSNLJQJ-UHFFFAOYSA-N
XLogP4.85
TPSA137.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-benzylsulfanyl-4-(3-methoxy-4-methylphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 126000957
4-[(4-methylphenyl)sulfanylmethyl]-N-(3-nitrophenyl)benzamide
CID 1255671
(4S)-6-methyl-4-(2-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7858276
4-(2,4-dihydroxyphenyl)-2-hydrazinyl-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide
CID 91937039
ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 124524439
benzyl-dimethyl-[2-(3-nitroanilino)-2-oxoethyl]azanium bromide
CID 45371036
4-hydroxy-N-(3-nitrophenyl)benzamide
CID 22759587
(4R)-6-methyl-N-(3-nitrophenyl)-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2475421
6-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 5036377
4-(2,4-dichlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3355992
(4R)-4-(4-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7721784
4-(4-fluorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3976973

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(2,4-dihydroxyphenyl)-6-methyl-N-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-benzylsulfanyl-4-(2,4-dihydroxyphenyl)-6-methyl-N-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxamide (CID 45276111) is 2-benzylsulfanyl-4-(2,4-dihydroxyphenyl)-6-methyl-N-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-4-(2,4-dihydroxyphenyl)-6-methyl-N-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-4-(2,4-dihydroxyphenyl)-6-methyl-N-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)N=C(SCc2ccccc2)N1.
What is the InChIKey of 2-benzylsulfanyl-4-(2,4-dihydroxyphenyl)-6-methyl-N-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is QZKXCRWQSNLJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5S/c1-15-22(24(32)27-17-8-5-9-18(12-17)29(33)34)23(20-11-10-19(30)13-21(20)31)28-25(26-15)35-14-16-6-3-2-4-7-16/h2-13,23,30-31H,14H2,1H3,(H,26,28)(H,27,32).
What are the key properties of 2-benzylsulfanyl-4-(2,4-dihydroxyphenyl)-6-methyl-N-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxamide?
2-benzylsulfanyl-4-(2,4-dihydroxyphenyl)-6-methyl-N-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 490.54 g/mol, XLogP of 4.85, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(2,4-dihydroxyphenyl)-6-methyl-N-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 45276111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).