2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide

C13H10F3N3O2S — CID 136834600

IUPAC2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide
SMILESCSCc1nc(C(=O)Nc2ccc(F)c(F)c2F)cc(=O)[nH]1
InChIInChI=1S/C13H10F3N3O2S/c1-22-5-9-17-8(4-10(20)19-9)13(21)18-7-3-2-6(14)11(15)12(7)16/h2-4H,5H2,1H3,(H,18,21)(H,17,19,20)
InChIKeyFBUITVMUJUZQFH-UHFFFAOYSA-N
MW329.30 g/mol
LogP2.30
Rot. Bonds4

About 2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide

2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide (PubChem CID 136834600) has the molecular formula C13H10F3N3O2S and a molecular weight of 329.30 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide
PubChem CID136834600
Molecular FormulaC13H10F3N3O2S
Molecular Weight329.30 g/mol
Exact Mass329.04
IUPAC Name2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide
SMILESCSCc1nc(C(=O)Nc2ccc(F)c(F)c2F)cc(=O)[nH]1
InChIInChI=1S/C13H10F3N3O2S/c1-22-5-9-17-8(4-10(20)19-9)13(21)18-7-3-2-6(14)11(15)12(7)16/h2-4H,5H2,1H3,(H,18,21)(H,17,19,20)
InChIKeyFBUITVMUJUZQFH-UHFFFAOYSA-N
XLogP2.30
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dimethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705769
2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide
CID 136834654
N-(5-hydroxynaphthalen-1-yl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705736
N-(2-acetylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834764
2-(methylsulfanylmethyl)-6-oxo-N-pyridin-2-yl-1H-pyrimidine-4-carboxamide
CID 136705864
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705823
N-(2-methoxy-4-nitrophenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705761
butyl 2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate
CID 136705766
2-(methylsulfanylmethyl)-6-oxo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxamide
CID 136834630
N-(2-chloro-4,6-dimethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705890
methyl 4-(4-chlorophenyl)-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]thiophene-3-carboxylate
CID 136834637
N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834716

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide (CID 136834600) is 2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide is CSCc1nc(C(=O)Nc2ccc(F)c(F)c2F)cc(=O)[nH]1.
What is the InChIKey of 2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide?
The InChIKey is FBUITVMUJUZQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2S/c1-22-5-9-17-8(4-10(20)19-9)13(21)18-7-3-2-6(14)11(15)12(7)16/h2-4H,5H2,1H3,(H,18,21)(H,17,19,20).
What are the key properties of 2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide?
2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide has a molecular weight of 329.30 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136834600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).