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

C21H20ClN3O2 — CID 137223816

IUPACN-[[4-chloro-3-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3ccccc3)cc(=O)[nH]2)c1
InChIInChI=1S/C21H20ClN3O2/c1-13(2)21(27)23-12-14-8-9-17(22)16(10-14)20-24-18(11-19(26)25-20)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyWCGZCKQYNRIGPK-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.03
Rot. Bonds5

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

N-[[4-chloro-3-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)phenyl]methyl]-2-methylpropanamide (PubChem CID 137223816) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is N-[[4-chloro-3-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)phenyl]methyl]-2-methylpropanamide
PubChem CID137223816
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC NameN-[[4-chloro-3-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3ccccc3)cc(=O)[nH]2)c1
InChIInChI=1S/C21H20ClN3O2/c1-13(2)21(27)23-12-14-8-9-17(22)16(10-14)20-24-18(11-19(26)25-20)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyWCGZCKQYNRIGPK-UHFFFAOYSA-N
XLogP4.03
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-chloro-3-[4-[4-(difluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223794
N-[[4-chloro-3-[4-[4-(diethylaminosulfanyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 145302672
N-[[4-chloro-3-[4-(2-cyclopropylpyrimidin-5-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137301908
N-[[4-chloro-3-[4-[4-(difluoromethoxy)-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223804
N-[[4-chloro-3-[4-[5-(cyclopropylmethoxy)-2-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137301877
N-[[4-chloro-3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137301823
N-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide
CID 137301917
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2,2-dimethylpropanamide
CID 136964974
N-[[3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 137301987
2-methyl-N-[[3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 137301953
2-methyl-N-[[3-[6-oxo-4-(5-prop-1-ynyl-3-pyridinyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 137301881
N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-6-methyl-3-pyridinyl]methyl]-2-methylpropanamide
CID 142536861

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)phenyl]methyl]-2-methylpropanamide (CID 137223816) is N-[[4-chloro-3-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3ccccc3)cc(=O)[nH]2)c1.
What is the InChIKey of N-[[4-chloro-3-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is WCGZCKQYNRIGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-13(2)21(27)23-12-14-8-9-17(22)16(10-14)20-24-18(11-19(26)25-20)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[[4-chloro-3-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 381.86 g/mol, XLogP of 4.03, 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-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 137223816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).