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

C29H26Cl2N6O3 — CID 68585803

IUPAC2-[(3-acetamidophenyl)methylamino]-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCC(=O)Nc1cccc(CNc2nc3c(c(=O)n2-c2ccccc2)CN(C(=O)Nc2ccc(Cl)cc2Cl)CC3)c1
InChIInChI=1S/C29H26Cl2N6O3/c1-18(38)33-21-7-5-6-19(14-21)16-32-28-34-25-12-13-36(29(40)35-26-11-10-20(30)15-24(26)31)17-23(25)27(39)37(28)22-8-3-2-4-9-22/h2-11,14-15H,12-13,16-17H2,1H3,(H,32,34)(H,33,38)(H,35,40)
InChIKeyONDGZFJQPGYYKJ-UHFFFAOYSA-N
MW577.47 g/mol
LogP5.70
Rot. Bonds6

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

2-[(3-acetamidophenyl)methylamino]-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 68585803) has the molecular formula C29H26Cl2N6O3 and a molecular weight of 577.47 g/mol. Its IUPAC name is 2-[(3-acetamidophenyl)methylamino]-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(3-acetamidophenyl)methylamino]-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID68585803
Molecular FormulaC29H26Cl2N6O3
Molecular Weight577.47 g/mol
Exact Mass576.14
IUPAC Name2-[(3-acetamidophenyl)methylamino]-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCC(=O)Nc1cccc(CNc2nc3c(c(=O)n2-c2ccccc2)CN(C(=O)Nc2ccc(Cl)cc2Cl)CC3)c1
InChIInChI=1S/C29H26Cl2N6O3/c1-18(38)33-21-7-5-6-19(14-21)16-32-28-34-25-12-13-36(29(40)35-26-11-10-20(30)15-24(26)31)17-23(25)27(39)37(28)22-8-3-2-4-9-22/h2-11,14-15H,12-13,16-17H2,1H3,(H,32,34)(H,33,38)(H,35,40)
InChIKeyONDGZFJQPGYYKJ-UHFFFAOYSA-N
XLogP5.70
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.47
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-(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
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
2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-N-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 68586697
N-(3,4-difluorophenyl)-2-[(4-methoxyphenyl)methylamino]-3-naphthalen-2-yl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 68586711
N-(3-ethylphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide
CID 53184013
N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[(1-phenyl-2-pyridin-2-ylethyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 68586533
N-(3-chlorophenyl)-2-[(3-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135772116
N-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide
CID 133285849
6-(4-chlorobenzoyl)-2-[(4-chlorophenyl)methylamino]-3-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66695183
N-(2-chloro-4-methylphenyl)-2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
CID 53033159
N-(2,4-dichlorophenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 44640291

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetamidophenyl)methylamino]-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(3-acetamidophenyl)methylamino]-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 68585803) is 2-[(3-acetamidophenyl)methylamino]-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(3-acetamidophenyl)methylamino]-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(3-acetamidophenyl)methylamino]-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is CC(=O)Nc1cccc(CNc2nc3c(c(=O)n2-c2ccccc2)CN(C(=O)Nc2ccc(Cl)cc2Cl)CC3)c1.
What is the InChIKey of 2-[(3-acetamidophenyl)methylamino]-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is ONDGZFJQPGYYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N6O3/c1-18(38)33-21-7-5-6-19(14-21)16-32-28-34-25-12-13-36(29(40)35-26-11-10-20(30)15-24(26)31)17-23(25)27(39)37(28)22-8-3-2-4-9-22/h2-11,14-15H,12-13,16-17H2,1H3,(H,32,34)(H,33,38)(H,35,40).
What are the key properties of 2-[(3-acetamidophenyl)methylamino]-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
2-[(3-acetamidophenyl)methylamino]-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 577.47 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetamidophenyl)methylamino]-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 68585803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).