7-(4-aminoanilino)-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C27H27N7O2 — CID 156683026

About 7-(4-aminoanilino)-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

7-(4-aminoanilino)-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 156683026) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 7-(4-aminoanilino)-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(4-aminoanilino)-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 156683026
• Molecular Formula: C27H27N7O2
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.22
• IUPAC Name: 7-(4-aminoanilino)-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(C)cccc3C)C(C)c3cnc(Nc4ccc(N)cc4)nc32)nc1
• InChI: InChI=1S/C27H27N7O2/c1-16-6-5-7-17(2)24(16)33-18(3)22-15-30-26(31-20-10-8-19(28)9-11-20)32-25(22)34(27(33)35)23-13-12-21(36-4)14-29-23/h5-15,18H,28H2,1-4H3,(H,30,31,32)
• InChIKey: VNCVFVJBUSLPMJ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(4-aminoanilino)-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 7-(4-aminoanilino)-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 156683026) is 7-(4-aminoanilino)-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 7-(4-aminoanilino)-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 7-(4-aminoanilino)-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3C)C(C)c3cnc(Nc4ccc(N)cc4)nc32)nc1.

What is the InChIKey of 7-(4-aminoanilino)-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is VNCVFVJBUSLPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-16-6-5-7-17(2)24(16)33-18(3)22-15-30-26(31-20-10-8-19(28)9-11-20)32-25(22)34(27(33)35)23-13-12-21(36-4)14-29-23/h5-15,18H,28H2,1-4H3,(H,30,31,32).

What are the key properties of 7-(4-aminoanilino)-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

7-(4-aminoanilino)-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 481.56 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-aminoanilino)-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 156683026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).