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

C21H27Cl3N6O3 — CID 169431994

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

7-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;hydrochloride (PubChem CID 169431994) has the molecular formula C21H27Cl3N6O3 and a molecular weight of 517.85 g/mol. Its IUPAC name is 7-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 7-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;hydrochloride
• PubChem CID: 169431994
• Molecular Formula: C21H27Cl3N6O3
• Molecular Weight: 517.85 g/mol
• Exact Mass: 516.12
• IUPAC Name: 7-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;hydrochloride
• SMILES: COc1cc(OC)c(Cl)c(N2Cc3cnc(N[C@@H]4CCCC[C@@H]4N)nc3N(C)C2=O)c1Cl.Cl
• InChI: InChI=1S/C21H26Cl2N6O3.ClH/c1-28-19-11(9-25-20(27-19)26-13-7-5-4-6-12(13)24)10-29(21(28)30)18-16(22)14(31-2)8-15(32-3)17(18)23;/h8-9,12-13H,4-7,10,24H2,1-3H3,(H,25,26,27);1H/t12-,13+;/m0./s1
• InChIKey: QLZURQGSDUMNNW-JHEYCYPBSA-N
• XLogP: 4.48
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.85
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;hydrochloride (CID 169431994) is 7-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;hydrochloride.

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

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

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

The InChIKey is QLZURQGSDUMNNW-JHEYCYPBSA-N. The full InChI is InChI=1S/C21H26Cl2N6O3.ClH/c1-28-19-11(9-25-20(27-19)26-13-7-5-4-6-12(13)24)10-29(21(28)30)18-16(22)14(31-2)8-15(32-3)17(18)23;/h8-9,12-13H,4-7,10,24H2,1-3H3,(H,25,26,27);1H/t12-,13+;/m0./s1.

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

7-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;hydrochloride has a molecular weight of 517.85 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;hydrochloride is sourced from PubChem (CID 169431994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).