7-(4-amino-2-methoxyanilino)-1-cyclohexyl-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;N-ethyl-N-methylethanamine

C32H45N7O2 — CID 157258031

About 7-(4-amino-2-methoxyanilino)-1-cyclohexyl-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;N-ethyl-N-methylethanamine

7-(4-amino-2-methoxyanilino)-1-cyclohexyl-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;N-ethyl-N-methylethanamine (PubChem CID 157258031) has the molecular formula C32H45N7O2 and a molecular weight of 559.76 g/mol. Its IUPAC name is 7-(4-amino-2-methoxyanilino)-1-cyclohexyl-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;N-ethyl-N-methylethanamine.

Molecular Properties

• Compound Name: 7-(4-amino-2-methoxyanilino)-1-cyclohexyl-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;N-ethyl-N-methylethanamine
• PubChem CID: 157258031
• Molecular Formula: C32H45N7O2
• Molecular Weight: 559.76 g/mol
• Exact Mass: 559.36
• IUPAC Name: 7-(4-amino-2-methoxyanilino)-1-cyclohexyl-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;N-ethyl-N-methylethanamine
• SMILES: CCN(C)CC.COc1cc(N)ccc1Nc1ncc2c(n1)N(C1CCCCC1)C(=O)N(c1c(C)cccc1C)C2
• InChI: InChI=1S/C27H32N6O2.C5H13N/c1-17-8-7-9-18(2)24(17)32-16-19-15-29-26(30-22-13-12-20(28)14-23(22)35-3)31-25(19)33(27(32)34)21-10-5-4-6-11-21;1-4-6(3)5-2/h7-9,12-15,21H,4-6,10-11,16,28H2,1-3H3,(H,29,30,31);4-5H2,1-3H3
• InChIKey: AXCTVPGHILCIAJ-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 99.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.76
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-2-methoxyanilino)-1-cyclohexyl-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;N-ethyl-N-methylethanamine?

The IUPAC name of 7-(4-amino-2-methoxyanilino)-1-cyclohexyl-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;N-ethyl-N-methylethanamine (CID 157258031) is 7-(4-amino-2-methoxyanilino)-1-cyclohexyl-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;N-ethyl-N-methylethanamine.

What is the SMILES notation for 7-(4-amino-2-methoxyanilino)-1-cyclohexyl-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;N-ethyl-N-methylethanamine?

The canonical SMILES for 7-(4-amino-2-methoxyanilino)-1-cyclohexyl-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;N-ethyl-N-methylethanamine is CCN(C)CC.COc1cc(N)ccc1Nc1ncc2c(n1)N(C1CCCCC1)C(=O)N(c1c(C)cccc1C)C2.

What is the InChIKey of 7-(4-amino-2-methoxyanilino)-1-cyclohexyl-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;N-ethyl-N-methylethanamine?

The InChIKey is AXCTVPGHILCIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2.C5H13N/c1-17-8-7-9-18(2)24(17)32-16-19-15-29-26(30-22-13-12-20(28)14-23(22)35-3)31-25(19)33(27(32)34)21-10-5-4-6-11-21;1-4-6(3)5-2/h7-9,12-15,21H,4-6,10-11,16,28H2,1-3H3,(H,29,30,31);4-5H2,1-3H3.

What are the key properties of 7-(4-amino-2-methoxyanilino)-1-cyclohexyl-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;N-ethyl-N-methylethanamine?

7-(4-amino-2-methoxyanilino)-1-cyclohexyl-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;N-ethyl-N-methylethanamine has a molecular weight of 559.76 g/mol, XLogP of 6.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-amino-2-methoxyanilino)-1-cyclohexyl-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;N-ethyl-N-methylethanamine is sourced from PubChem (CID 157258031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).