2-(2,6-difluorophenyl)-5-hydroxy-1-methyl-N-[(2-methylsulfanylphenyl)methyl]-6-oxopyrimidine-4-carboxamide

C20H17F2N3O3S — CID 54676258

IUPAC2-(2,6-difluorophenyl)-5-hydroxy-1-methyl-N-[(2-methylsulfanylphenyl)methyl]-6-oxopyrimidine-4-carboxamide
SMILESCSc1ccccc1CNC(=O)c1nc(-c2c(F)cccc2F)n(C)c(=O)c1O
InChIInChI=1S/C20H17F2N3O3S/c1-25-18(15-12(21)7-5-8-13(15)22)24-16(17(26)20(25)28)19(27)23-10-11-6-3-4-9-14(11)29-2/h3-9,26H,10H2,1-2H3,(H,23,27)
InChIKeyOYJVFRPZRJXGSL-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.08
Rot. Bonds5

About 2-(2,6-difluorophenyl)-5-hydroxy-1-methyl-N-[(2-methylsulfanylphenyl)methyl]-6-oxopyrimidine-4-carboxamide

2-(2,6-difluorophenyl)-5-hydroxy-1-methyl-N-[(2-methylsulfanylphenyl)methyl]-6-oxopyrimidine-4-carboxamide (PubChem CID 54676258) has the molecular formula C20H17F2N3O3S and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-5-hydroxy-1-methyl-N-[(2-methylsulfanylphenyl)methyl]-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-5-hydroxy-1-methyl-N-[(2-methylsulfanylphenyl)methyl]-6-oxopyrimidine-4-carboxamide
PubChem CID54676258
Molecular FormulaC20H17F2N3O3S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name2-(2,6-difluorophenyl)-5-hydroxy-1-methyl-N-[(2-methylsulfanylphenyl)methyl]-6-oxopyrimidine-4-carboxamide
SMILESCSc1ccccc1CNC(=O)c1nc(-c2c(F)cccc2F)n(C)c(=O)c1O
InChIInChI=1S/C20H17F2N3O3S/c1-25-18(15-12(21)7-5-8-13(15)22)24-16(17(26)20(25)28)19(27)23-10-11-6-3-4-9-14(11)29-2/h3-9,26H,10H2,1-2H3,(H,23,27)
InChIKeyOYJVFRPZRJXGSL-UHFFFAOYSA-N
XLogP3.08
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 110476240
5-hydroxy-1-methyl-N-[(4-methylphenyl)methyl]-6-oxo-2-pyridin-2-ylpyrimidine-4-carboxamide
CID 135442643
2-(2-methylsulfanylphenyl)-N-propylacetamide
CID 110485576
N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 54682023
methyl N-[(2-methylsulfanylphenyl)methyl]carbamate
CID 110477809
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxopyrimidine-4-carboxamide
CID 54712021
N-[[3-fluoro-2-(methylamino)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 71028459
2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 54680245
2-cyclopentyl-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 146000243
N-[(2-fluorophenyl)methyl]-1-methylpyrrole-2-carboxamide
CID 10889774
N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-methyl-2-morpholin-4-yl-6-oxopyrimidine-4-carboxamide
CID 54682039
2-(2-benzamidopropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 122610194

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-5-hydroxy-1-methyl-N-[(2-methylsulfanylphenyl)methyl]-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-(2,6-difluorophenyl)-5-hydroxy-1-methyl-N-[(2-methylsulfanylphenyl)methyl]-6-oxopyrimidine-4-carboxamide (CID 54676258) is 2-(2,6-difluorophenyl)-5-hydroxy-1-methyl-N-[(2-methylsulfanylphenyl)methyl]-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-(2,6-difluorophenyl)-5-hydroxy-1-methyl-N-[(2-methylsulfanylphenyl)methyl]-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-(2,6-difluorophenyl)-5-hydroxy-1-methyl-N-[(2-methylsulfanylphenyl)methyl]-6-oxopyrimidine-4-carboxamide is CSc1ccccc1CNC(=O)c1nc(-c2c(F)cccc2F)n(C)c(=O)c1O.
What is the InChIKey of 2-(2,6-difluorophenyl)-5-hydroxy-1-methyl-N-[(2-methylsulfanylphenyl)methyl]-6-oxopyrimidine-4-carboxamide?
The InChIKey is OYJVFRPZRJXGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3S/c1-25-18(15-12(21)7-5-8-13(15)22)24-16(17(26)20(25)28)19(27)23-10-11-6-3-4-9-14(11)29-2/h3-9,26H,10H2,1-2H3,(H,23,27).
What are the key properties of 2-(2,6-difluorophenyl)-5-hydroxy-1-methyl-N-[(2-methylsulfanylphenyl)methyl]-6-oxopyrimidine-4-carboxamide?
2-(2,6-difluorophenyl)-5-hydroxy-1-methyl-N-[(2-methylsulfanylphenyl)methyl]-6-oxopyrimidine-4-carboxamide has a molecular weight of 417.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-5-hydroxy-1-methyl-N-[(2-methylsulfanylphenyl)methyl]-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54676258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).