N-(2-methoxy-4-nitrophenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide

C14H14N4O5S — CID 136705761

IUPACN-(2-methoxy-4-nitrophenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(=O)[nH]c(CSC)n1
InChIInChI=1S/C14H14N4O5S/c1-23-11-5-8(18(21)22)3-4-9(11)16-14(20)10-6-13(19)17-12(15-10)7-24-2/h3-6H,7H2,1-2H3,(H,16,20)(H,15,17,19)
InChIKeyLLCOOBHWUJPLDD-UHFFFAOYSA-N
MW350.36 g/mol
LogP1.80
Rot. Bonds6

About N-(2-methoxy-4-nitrophenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide

N-(2-methoxy-4-nitrophenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136705761) has the molecular formula C14H14N4O5S and a molecular weight of 350.36 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136705761
Molecular FormulaC14H14N4O5S
Molecular Weight350.36 g/mol
Exact Mass350.07
IUPAC NameN-(2-methoxy-4-nitrophenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(=O)[nH]c(CSC)n1
InChIInChI=1S/C14H14N4O5S/c1-23-11-5-8(18(21)22)3-4-9(11)16-14(20)10-6-13(19)17-12(15-10)7-24-2/h3-6H,7H2,1-2H3,(H,16,20)(H,15,17,19)
InChIKeyLLCOOBHWUJPLDD-UHFFFAOYSA-N
XLogP1.80
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxy-5-nitrophenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705905
N-(2-methoxy-4-nitrophenyl)-4,6-dimethylpyridine-2-carboxamide
CID 19224349
N-(2,4-dimethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705769
2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide
CID 136834600
N-(2-methoxy-4-nitrophenyl)-6-oxo-1H-pyridine-3-carboxamide
CID 60651141
2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710
4-bromo-N-(2-methoxy-4-nitrophenyl)benzamide
CID 5234028
1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
CID 4588723
ethyl 3-[(2-methoxy-4-nitrophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate
CID 19267039
3-chloro-4-methoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2915297
butyl 2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate
CID 136705766
1-(3,4-dichlorophenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 2963634

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide (CID 136705761) is N-(2-methoxy-4-nitrophenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide is COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(=O)[nH]c(CSC)n1.
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is LLCOOBHWUJPLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5S/c1-23-11-5-8(18(21)22)3-4-9(11)16-14(20)10-6-13(19)17-12(15-10)7-24-2/h3-6H,7H2,1-2H3,(H,16,20)(H,15,17,19).
What are the key properties of N-(2-methoxy-4-nitrophenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
N-(2-methoxy-4-nitrophenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 350.36 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-nitrophenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136705761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).