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

C28H26ClN5O3 — CID 68584981

IUPACN-(2-chlorophenyl)-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)Nc2ccccc2Cl)CC3)cc1
InChIInChI=1S/C28H26ClN5O3/c1-37-21-13-11-19(12-14-21)17-30-27-31-24-15-16-33(28(36)32-25-10-6-5-9-23(25)29)18-22(24)26(35)34(27)20-7-3-2-4-8-20/h2-14H,15-18H2,1H3,(H,30,31)(H,32,36)
InChIKeyQJVAOJPZMOXZQC-UHFFFAOYSA-N
MW516.00 g/mol
LogP5.10
Rot. Bonds6

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

N-(2-chlorophenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 68584981) has the molecular formula C28H26ClN5O3 and a molecular weight of 516.00 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID68584981
Molecular FormulaC28H26ClN5O3
Molecular Weight516.00 g/mol
Exact Mass515.17
IUPAC NameN-(2-chlorophenyl)-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)Nc2ccccc2Cl)CC3)cc1
InChIInChI=1S/C28H26ClN5O3/c1-37-21-13-11-19(12-14-21)17-30-27-31-24-15-16-33(28(36)32-25-10-6-5-9-23(25)29)18-22(24)26(35)34(27)20-7-3-2-4-8-20/h2-14H,15-18H2,1H3,(H,30,31)(H,32,36)
InChIKeyQJVAOJPZMOXZQC-UHFFFAOYSA-N
XLogP5.10
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.00
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 68584981) is N-(2-chlorophenyl)-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-(2-chlorophenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-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)Nc2ccccc2Cl)CC3)cc1.
What is the InChIKey of N-(2-chlorophenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is QJVAOJPZMOXZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O3/c1-37-21-13-11-19(12-14-21)17-30-27-31-24-15-16-33(28(36)32-25-10-6-5-9-23(25)29)18-22(24)26(35)34(27)20-7-3-2-4-8-20/h2-14H,15-18H2,1H3,(H,30,31)(H,32,36).
What are the key properties of N-(2-chlorophenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
N-(2-chlorophenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 516.00 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 68584981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).