7-[[(1R)-2-aminocyclohexyl]amino]-1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C27H30Cl2N6O3 — CID 166958348

About 7-[[(1R)-2-aminocyclohexyl]amino]-1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

7-[[(1R)-2-aminocyclohexyl]amino]-1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 166958348) has the molecular formula C27H30Cl2N6O3 and a molecular weight of 557.48 g/mol. Its IUPAC name is 7-[[(1R)-2-aminocyclohexyl]amino]-1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-[[(1R)-2-aminocyclohexyl]amino]-1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 166958348
• Molecular Formula: C27H30Cl2N6O3
• Molecular Weight: 557.48 g/mol
• Exact Mass: 556.18
• IUPAC Name: 7-[[(1R)-2-aminocyclohexyl]amino]-1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1cc(OC)c(Cl)c(N2Cc3cnc(N[C@@H]4CCCCC4N)nc3N(Cc3ccccc3)C2=O)c1Cl
• InChI: InChI=1S/C27H30Cl2N6O3/c1-37-20-12-21(38-2)23(29)24(22(20)28)34-15-17-13-31-26(32-19-11-7-6-10-18(19)30)33-25(17)35(27(34)36)14-16-8-4-3-5-9-16/h3-5,8-9,12-13,18-19H,6-7,10-11,14-15,30H2,1-2H3,(H,31,32,33)/t18?,19-/m1/s1
• InChIKey: PEDLJXTUMMAXCM-MUMRKEEXSA-N
• XLogP: 5.63
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.48
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[[(1R)-2-aminocyclohexyl]amino]-1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 7-[[(1R)-2-aminocyclohexyl]amino]-1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 166958348) is 7-[[(1R)-2-aminocyclohexyl]amino]-1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 7-[[(1R)-2-aminocyclohexyl]amino]-1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 7-[[(1R)-2-aminocyclohexyl]amino]-1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(Cl)c(N2Cc3cnc(N[C@@H]4CCCCC4N)nc3N(Cc3ccccc3)C2=O)c1Cl.

What is the InChIKey of 7-[[(1R)-2-aminocyclohexyl]amino]-1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is PEDLJXTUMMAXCM-MUMRKEEXSA-N. The full InChI is InChI=1S/C27H30Cl2N6O3/c1-37-20-12-21(38-2)23(29)24(22(20)28)34-15-17-13-31-26(32-19-11-7-6-10-18(19)30)33-25(17)35(27(34)36)14-16-8-4-3-5-9-16/h3-5,8-9,12-13,18-19H,6-7,10-11,14-15,30H2,1-2H3,(H,31,32,33)/t18?,19-/m1/s1.

What are the key properties of 7-[[(1R)-2-aminocyclohexyl]amino]-1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

7-[[(1R)-2-aminocyclohexyl]amino]-1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 557.48 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(1R)-2-aminocyclohexyl]amino]-1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 166958348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).