7-[(3-amino-1-methylpyrazol-4-yl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C19H20Cl2N8O3 — CID 90436826

About 7-[(3-amino-1-methylpyrazol-4-yl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

7-[(3-amino-1-methylpyrazol-4-yl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 90436826) has the molecular formula C19H20Cl2N8O3 and a molecular weight of 479.33 g/mol. Its IUPAC name is 7-[(3-amino-1-methylpyrazol-4-yl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-[(3-amino-1-methylpyrazol-4-yl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 90436826
• Molecular Formula: C19H20Cl2N8O3
• Molecular Weight: 479.33 g/mol
• Exact Mass: 478.10
• IUPAC Name: 7-[(3-amino-1-methylpyrazol-4-yl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cn(C)nc4N)nc3N(C)C2=O)c1Cl
• InChI: InChI=1S/C19H20Cl2N8O3/c1-27-8-10(16(22)26-27)24-18-23-6-9-7-29(19(30)28(2)17(9)25-18)15-13(20)11(31-3)5-12(32-4)14(15)21/h5-6,8H,7H2,1-4H3,(H2,22,26)(H,23,24,25)
• InChIKey: MLNXMSZULVKMFA-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 123.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.33
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[(3-amino-1-methylpyrazol-4-yl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 90436826) is 7-[(3-amino-1-methylpyrazol-4-yl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

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

The canonical SMILES for 7-[(3-amino-1-methylpyrazol-4-yl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cn(C)nc4N)nc3N(C)C2=O)c1Cl.

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

The InChIKey is MLNXMSZULVKMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N8O3/c1-27-8-10(16(22)26-27)24-18-23-6-9-7-29(19(30)28(2)17(9)25-18)15-13(20)11(31-3)5-12(32-4)14(15)21/h5-6,8H,7H2,1-4H3,(H2,22,26)(H,23,24,25).

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

7-[(3-amino-1-methylpyrazol-4-yl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 479.33 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-amino-1-methylpyrazol-4-yl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 90436826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).