N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide

C21H18ClF2N3O2 — CID 137223711

IUPACN-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(F)cc3F)cc(=O)[nH]2)c1
InChIInChI=1S/C21H18ClF2N3O2/c1-11(2)21(29)25-10-12-3-6-16(22)15(7-12)20-26-18(9-19(28)27-20)14-5-4-13(23)8-17(14)24/h3-9,11H,10H2,1-2H3,(H,25,29)(H,26,27,28)
InChIKeyIHDWZSMELYSHSI-UHFFFAOYSA-N
MW417.84 g/mol
LogP4.31
Rot. Bonds5

About N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 137223711) has the molecular formula C21H18ClF2N3O2 and a molecular weight of 417.84 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID137223711
Molecular FormulaC21H18ClF2N3O2
Molecular Weight417.84 g/mol
Exact Mass417.11
IUPAC NameN-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(F)cc3F)cc(=O)[nH]2)c1
InChIInChI=1S/C21H18ClF2N3O2/c1-11(2)21(29)25-10-12-3-6-16(22)15(7-12)20-26-18(9-19(28)27-20)14-5-4-13(23)8-17(14)24/h3-9,11H,10H2,1-2H3,(H,25,29)(H,26,27,28)
InChIKeyIHDWZSMELYSHSI-UHFFFAOYSA-N
XLogP4.31
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-chloro-3-(7-fluoro-4-oxo-3H-quinazolin-2-yl)phenyl]methyl]-2-methylpropanamide
CID 137169010
(4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide
CID 24804622
2-chloro-N-[4-[[(4-methyl-3-phenyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317354
2-chloro-N-[4-[[[4-(4-fluorophenyl)-3-methyl-2H-pyrrol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317482
(4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1R)-1-phenylethyl]-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide
CID 59140104
(4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide
CID 59140106
(4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1R)-1-phenylethyl]-2-(2,4,6-trifluorophenyl)-4H-pyrimidine-5-carboxamide
CID 59140108
(4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(2,4,6-trifluorophenyl)-4H-pyrimidine-5-carboxamide
CID 59140112
(4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-N-(1-phenylethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide
CID 67234540
4-(2-chloro-4-fluorophenyl)-6-methyl-N-(1-phenylethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide
CID 72526881
5-Amino-2-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 88115557
N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 91754669

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (CID 137223711) is N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(F)cc3F)cc(=O)[nH]2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is IHDWZSMELYSHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O2/c1-11(2)21(29)25-10-12-3-6-16(22)15(7-12)20-26-18(9-19(28)27-20)14-5-4-13(23)8-17(14)24/h3-9,11H,10H2,1-2H3,(H,25,29)(H,26,27,28).
What are the key properties of N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 417.84 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 137223711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).