2-(methoxymethyl)-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide

C16H16F3N3O3S — CID 144874281

IUPAC2-(methoxymethyl)-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
SMILESCOCc1nc(C(=O)NC(C)c2ccc(SC(F)(F)F)cc2)cc(=O)[nH]1
InChIInChI=1S/C16H16F3N3O3S/c1-9(10-3-5-11(6-4-10)26-16(17,18)19)20-15(24)12-7-14(23)22-13(21-12)8-25-2/h3-7,9H,8H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyROYFTBZYOBQSAY-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.02
Rot. Bonds6

About 2-(methoxymethyl)-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide

2-(methoxymethyl)-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide (PubChem CID 144874281) has the molecular formula C16H16F3N3O3S and a molecular weight of 387.38 g/mol. Its IUPAC name is 2-(methoxymethyl)-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(methoxymethyl)-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
PubChem CID144874281
Molecular FormulaC16H16F3N3O3S
Molecular Weight387.38 g/mol
Exact Mass387.09
IUPAC Name2-(methoxymethyl)-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
SMILESCOCc1nc(C(=O)NC(C)c2ccc(SC(F)(F)F)cc2)cc(=O)[nH]1
InChIInChI=1S/C16H16F3N3O3S/c1-9(10-3-5-11(6-4-10)26-16(17,18)19)20-15(24)12-7-14(23)22-13(21-12)8-25-2/h3-7,9H,8H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyROYFTBZYOBQSAY-UHFFFAOYSA-N
XLogP3.02
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-6-oxo-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137162876
N-[cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137126254
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982662
2-methyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136982923
N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136982898
2-methyl-6-oxo-N-[(1R)-1-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 140765789
N-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136983074
4-[(3R)-3-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propanoyl]-2-(methoxymethyl)-1H-pyrimidin-6-one
CID 161330431
methyl 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylate
CID 69053685
5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylic acid
CID 141127456
6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137126165
N-[1-(4-fluorophenyl)ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982729

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-(methoxymethyl)-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide (CID 144874281) is 2-(methoxymethyl)-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(methoxymethyl)-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-(methoxymethyl)-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide is COCc1nc(C(=O)NC(C)c2ccc(SC(F)(F)F)cc2)cc(=O)[nH]1.
What is the InChIKey of 2-(methoxymethyl)-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The InChIKey is ROYFTBZYOBQSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3S/c1-9(10-3-5-11(6-4-10)26-16(17,18)19)20-15(24)12-7-14(23)22-13(21-12)8-25-2/h3-7,9H,8H2,1-2H3,(H,20,24)(H,21,22,23).
What are the key properties of 2-(methoxymethyl)-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
2-(methoxymethyl)-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide has a molecular weight of 387.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 144874281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).