1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-7-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C30H35N7O4 — CID 145438628

About 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-7-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-7-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 145438628) has the molecular formula C30H35N7O4 and a molecular weight of 557.66 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-7-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-7-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 145438628
• Molecular Formula: C30H35N7O4
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.28
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-7-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(C3=C(C)CCC=C3C)Cc3cnc(Nc4cnn(C5CCOCC5)c4)nc32)c(OC)c1
• InChI: InChI=1S/C30H35N7O4/c1-19-6-5-7-20(2)27(19)35-17-21-15-31-29(33-22-16-32-36(18-22)23-10-12-41-13-11-23)34-28(21)37(30(35)38)25-9-8-24(39-3)14-26(25)40-4/h6,8-9,14-16,18,23H,5,7,10-13,17H2,1-4H3,(H,31,33,34)
• InChIKey: MOXHNZKKRAPUCH-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-7-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-7-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 145438628) is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-7-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-7-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-7-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(C3=C(C)CCC=C3C)Cc3cnc(Nc4cnn(C5CCOCC5)c4)nc32)c(OC)c1.

What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-7-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is MOXHNZKKRAPUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O4/c1-19-6-5-7-20(2)27(19)35-17-21-15-31-29(33-22-16-32-36(18-22)23-10-12-41-13-11-23)34-28(21)37(30(35)38)25-9-8-24(39-3)14-26(25)40-4/h6,8-9,14-16,18,23H,5,7,10-13,17H2,1-4H3,(H,31,33,34).

What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-7-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-7-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 557.66 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-7-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 145438628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).