7-(cyclohexylamino)-3-[5-[5-(2-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]-2-methylphenyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C30H35N7O2 — CID 166663694

About 7-(cyclohexylamino)-3-[5-[5-(2-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]-2-methylphenyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

7-(cyclohexylamino)-3-[5-[5-(2-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]-2-methylphenyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 166663694) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 7-(cyclohexylamino)-3-[5-[5-(2-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]-2-methylphenyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(cyclohexylamino)-3-[5-[5-(2-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]-2-methylphenyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 166663694
• Molecular Formula: C30H35N7O2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.29
• IUPAC Name: 7-(cyclohexylamino)-3-[5-[5-(2-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]-2-methylphenyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COC1=C(c2cnc(-c3ccc(C)c(N4Cc5cnc(NC6CCCCC6)nc5N(C)C4=O)c3)[nH]2)CCC=C1
• InChI: InChI=1S/C30H35N7O2/c1-19-13-14-20(27-31-17-24(34-27)23-11-7-8-12-26(23)39-3)15-25(19)37-18-21-16-32-29(33-22-9-5-4-6-10-22)35-28(21)36(2)30(37)38/h8,12-17,22H,4-7,9-11,18H2,1-3H3,(H,31,34)(H,32,33,35)
• InChIKey: AMUNBPYAGSSLEY-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexylamino)-3-[5-[5-(2-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]-2-methylphenyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 7-(cyclohexylamino)-3-[5-[5-(2-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]-2-methylphenyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 166663694) is 7-(cyclohexylamino)-3-[5-[5-(2-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]-2-methylphenyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 7-(cyclohexylamino)-3-[5-[5-(2-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]-2-methylphenyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 7-(cyclohexylamino)-3-[5-[5-(2-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]-2-methylphenyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is COC1=C(c2cnc(-c3ccc(C)c(N4Cc5cnc(NC6CCCCC6)nc5N(C)C4=O)c3)[nH]2)CCC=C1.

What is the InChIKey of 7-(cyclohexylamino)-3-[5-[5-(2-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]-2-methylphenyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is AMUNBPYAGSSLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-19-13-14-20(27-31-17-24(34-27)23-11-7-8-12-26(23)39-3)15-25(19)37-18-21-16-32-29(33-22-9-5-4-6-10-22)35-28(21)36(2)30(37)38/h8,12-17,22H,4-7,9-11,18H2,1-3H3,(H,31,34)(H,32,33,35).

What are the key properties of 7-(cyclohexylamino)-3-[5-[5-(2-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]-2-methylphenyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

7-(cyclohexylamino)-3-[5-[5-(2-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]-2-methylphenyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 525.66 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(cyclohexylamino)-3-[5-[5-(2-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]-2-methylphenyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 166663694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).