4-[2-chloro-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

C24H20Cl2F2N4O3 — CID 155102074

IUPAC4-[2-chloro-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(Cl)nc3c(c2=O)CC(C)N(C(=O)c2ccc(Cl)c(C(F)F)c2)C3)cc1
InChIInChI=1S/C24H20Cl2F2N4O3/c1-12-9-17-19(11-31(12)22(34)14-5-8-18(25)16(10-14)20(27)28)30-24(26)32(23(17)35)15-6-3-13(4-7-15)21(33)29-2/h3-8,10,12,20H,9,11H2,1-2H3,(H,29,33)
InChIKeyLHNKQVBYOYWLGO-UHFFFAOYSA-N
MW521.35 g/mol
LogP4.42
Rot. Bonds4

About 4-[2-chloro-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

4-[2-chloro-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 155102074) has the molecular formula C24H20Cl2F2N4O3 and a molecular weight of 521.35 g/mol. Its IUPAC name is 4-[2-chloro-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[2-chloro-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
PubChem CID155102074
Molecular FormulaC24H20Cl2F2N4O3
Molecular Weight521.35 g/mol
Exact Mass520.09
IUPAC Name4-[2-chloro-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(Cl)nc3c(c2=O)CC(C)N(C(=O)c2ccc(Cl)c(C(F)F)c2)C3)cc1
InChIInChI=1S/C24H20Cl2F2N4O3/c1-12-9-17-19(11-31(12)22(34)14-5-8-18(25)16(10-14)20(27)28)30-24(26)32(23(17)35)15-6-3-13(4-7-15)21(33)29-2/h3-8,10,12,20H,9,11H2,1-2H3,(H,29,33)
InChIKeyLHNKQVBYOYWLGO-UHFFFAOYSA-N
XLogP4.42
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.35
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(6R)-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155102114
4-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113202
4-[(6R)-2-(azepan-1-yl)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113712
4-[(6R)-7-[3-chloro-4-(difluoromethoxy)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113198
4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113532
4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(1H-indol-5-yl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113406
4-[(6R)-2-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 167416493
4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[(1-ethylcyclobutyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113552
4-[(6R)-2-[[(2R)-1-[2-chloro-4-(trifluoromethyl)phenyl]propan-2-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 167416542
CID 155691211
CID 155691211
4-[(6R)-7-(4-bromo-2-chloro-5-fluorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113364
4-[(6R)-7-(4-bromo-3,5-difluorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113463

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The IUPAC name of 4-[2-chloro-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 155102074) is 4-[2-chloro-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[2-chloro-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The canonical SMILES for 4-[2-chloro-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(Cl)nc3c(c2=O)CC(C)N(C(=O)c2ccc(Cl)c(C(F)F)c2)C3)cc1.
What is the InChIKey of 4-[2-chloro-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The InChIKey is LHNKQVBYOYWLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2F2N4O3/c1-12-9-17-19(11-31(12)22(34)14-5-8-18(25)16(10-14)20(27)28)30-24(26)32(23(17)35)15-6-3-13(4-7-15)21(33)29-2/h3-8,10,12,20H,9,11H2,1-2H3,(H,29,33).
What are the key properties of 4-[2-chloro-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
4-[2-chloro-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 521.35 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 155102074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).