N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C29H28ClN5O4 — CID 68586516

IUPACN-(5-chloro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(CNc2nc3c(c(=O)n2-c2ccccc2)CN(C(=O)Nc2cc(Cl)ccc2OC)CC3)cc1
InChIInChI=1S/C29H28ClN5O4/c1-38-22-11-8-19(9-12-22)17-31-28-32-24-14-15-34(29(37)33-25-16-20(30)10-13-26(25)39-2)18-23(24)27(36)35(28)21-6-4-3-5-7-21/h3-13,16H,14-15,17-18H2,1-2H3,(H,31,32)(H,33,37)
InChIKeyOEXVRWCTZITFKF-UHFFFAOYSA-N
MW546.03 g/mol
LogP5.11
Rot. Bonds7

About N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 68586516) has the molecular formula C29H28ClN5O4 and a molecular weight of 546.03 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID68586516
Molecular FormulaC29H28ClN5O4
Molecular Weight546.03 g/mol
Exact Mass545.18
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(CNc2nc3c(c(=O)n2-c2ccccc2)CN(C(=O)Nc2cc(Cl)ccc2OC)CC3)cc1
InChIInChI=1S/C29H28ClN5O4/c1-38-22-11-8-19(9-12-22)17-31-28-32-24-14-15-34(29(37)33-25-16-20(30)10-13-26(25)39-2)18-23(24)27(36)35(28)21-6-4-3-5-7-21/h3-13,16H,14-15,17-18H2,1-2H3,(H,31,32)(H,33,37)
InChIKeyOEXVRWCTZITFKF-UHFFFAOYSA-N
XLogP5.11
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.03
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-chlorophenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 68584981
N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[[2-(pyridin-4-ylmethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 68588397
7-(3,4-dichlorobenzoyl)-3-(3-methoxy-5-methylsulfonylphenyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 155691243
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4115991
6-[2-(4-chlorophenoxy)acetyl]-3-methoxy-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 91012107
N-(5-chloro-2-methoxyphenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110122
4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid
CID 39398714
N-(5-chloro-2-methoxyphenyl)-2-(2,3-dimethyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)acetamide
CID 175651518
N'-(5-chloro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]oxamide
CID 2274078
methyl 4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazine-1-carboxylate
CID 108875630
N-(5-chloro-2-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 5064821
4-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53079931

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 68586516) is N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is COc1ccc(CNc2nc3c(c(=O)n2-c2ccccc2)CN(C(=O)Nc2cc(Cl)ccc2OC)CC3)cc1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is OEXVRWCTZITFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O4/c1-38-22-11-8-19(9-12-22)17-31-28-32-24-14-15-34(29(37)33-25-16-20(30)10-13-26(25)39-2)18-23(24)27(36)35(28)21-6-4-3-5-7-21/h3-13,16H,14-15,17-18H2,1-2H3,(H,31,32)(H,33,37).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 546.03 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 68586516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).