N-[(4-chlorophenyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-pyrido[4,3-d]pyrimidine-7-carboxamide

C22H18ClN5O5 — CID 46196345

About N-[(4-chlorophenyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-pyrido[4,3-d]pyrimidine-7-carboxamide

N-[(4-chlorophenyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-pyrido[4,3-d]pyrimidine-7-carboxamide (PubChem CID 46196345) has the molecular formula C22H18ClN5O5 and a molecular weight of 467.87 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-pyrido[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-pyrido[4,3-d]pyrimidine-7-carboxamide
• PubChem CID: 46196345
• Molecular Formula: C22H18ClN5O5
• Molecular Weight: 467.87 g/mol
• Exact Mass: 467.10
• IUPAC Name: N-[(4-chlorophenyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-pyrido[4,3-d]pyrimidine-7-carboxamide
• SMILES: COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCc4ccc(Cl)cc4)ncc3c2=O)nc1OC
• InChI: InChI=1S/C22H18ClN5O5/c1-32-17-7-8-18(27-20(17)33-2)28-21(30)14-11-24-16(9-15(14)26-22(28)31)19(29)25-10-12-3-5-13(23)6-4-12/h3-9,11H,10H2,1-2H3,(H,25,29)(H,26,31)
• InChIKey: ILZDNUBTQYUFQC-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 128.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.87
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-pyrido[4,3-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-pyrido[4,3-d]pyrimidine-7-carboxamide (CID 46196345) is N-[(4-chlorophenyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-pyrido[4,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-pyrido[4,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-pyrido[4,3-d]pyrimidine-7-carboxamide is COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCc4ccc(Cl)cc4)ncc3c2=O)nc1OC.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-pyrido[4,3-d]pyrimidine-7-carboxamide?

The InChIKey is ILZDNUBTQYUFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O5/c1-32-17-7-8-18(27-20(17)33-2)28-21(30)14-11-24-16(9-15(14)26-22(28)31)19(29)25-10-12-3-5-13(23)6-4-12/h3-9,11H,10H2,1-2H3,(H,25,29)(H,26,31).

What are the key properties of N-[(4-chlorophenyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-pyrido[4,3-d]pyrimidine-7-carboxamide?

N-[(4-chlorophenyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-pyrido[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 467.87 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-pyrido[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 46196345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).