8-(4-chloro-2-fluorophenyl)-6-(2,2-difluoromorpholin-4-yl)-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one;1-methylpyrazole

C22H21ClF3N7O2 — CID 170711927

About 8-(4-chloro-2-fluorophenyl)-6-(2,2-difluoromorpholin-4-yl)-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one;1-methylpyrazole

8-(4-chloro-2-fluorophenyl)-6-(2,2-difluoromorpholin-4-yl)-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one;1-methylpyrazole (PubChem CID 170711927) has the molecular formula C22H21ClF3N7O2 and a molecular weight of 507.90 g/mol. Its IUPAC name is 8-(4-chloro-2-fluorophenyl)-6-(2,2-difluoromorpholin-4-yl)-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one;1-methylpyrazole.

Molecular Properties

• Compound Name: 8-(4-chloro-2-fluorophenyl)-6-(2,2-difluoromorpholin-4-yl)-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one;1-methylpyrazole
• PubChem CID: 170711927
• Molecular Formula: C22H21ClF3N7O2
• Molecular Weight: 507.90 g/mol
• Exact Mass: 507.14
• IUPAC Name: 8-(4-chloro-2-fluorophenyl)-6-(2,2-difluoromorpholin-4-yl)-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one;1-methylpyrazole
• SMILES: Cc1nc2c(-c3ccc(Cl)cc3F)nc(N3CCOC(F)(F)C3)nc2c(=O)n1C.Cn1cccn1
• InChI: InChI=1S/C18H15ClF3N5O2.C4H6N2/c1-9-23-14-13(11-4-3-10(19)7-12(11)20)24-17(25-15(14)16(28)26(9)2)27-5-6-29-18(21,22)8-27;1-6-4-2-3-5-6/h3-4,7H,5-6,8H2,1-2H3;2-4H,1H3
• InChIKey: FLYDTIPIFUGQSS-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 90.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.90
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-2-fluorophenyl)-6-(2,2-difluoromorpholin-4-yl)-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one;1-methylpyrazole?

The IUPAC name of 8-(4-chloro-2-fluorophenyl)-6-(2,2-difluoromorpholin-4-yl)-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one;1-methylpyrazole (CID 170711927) is 8-(4-chloro-2-fluorophenyl)-6-(2,2-difluoromorpholin-4-yl)-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one;1-methylpyrazole.

What is the SMILES notation for 8-(4-chloro-2-fluorophenyl)-6-(2,2-difluoromorpholin-4-yl)-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one;1-methylpyrazole?

The canonical SMILES for 8-(4-chloro-2-fluorophenyl)-6-(2,2-difluoromorpholin-4-yl)-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one;1-methylpyrazole is Cc1nc2c(-c3ccc(Cl)cc3F)nc(N3CCOC(F)(F)C3)nc2c(=O)n1C.Cn1cccn1.

What is the InChIKey of 8-(4-chloro-2-fluorophenyl)-6-(2,2-difluoromorpholin-4-yl)-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one;1-methylpyrazole?

The InChIKey is FLYDTIPIFUGQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O2.C4H6N2/c1-9-23-14-13(11-4-3-10(19)7-12(11)20)24-17(25-15(14)16(28)26(9)2)27-5-6-29-18(21,22)8-27;1-6-4-2-3-5-6/h3-4,7H,5-6,8H2,1-2H3;2-4H,1H3.

What are the key properties of 8-(4-chloro-2-fluorophenyl)-6-(2,2-difluoromorpholin-4-yl)-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one;1-methylpyrazole?

8-(4-chloro-2-fluorophenyl)-6-(2,2-difluoromorpholin-4-yl)-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one;1-methylpyrazole has a molecular weight of 507.90 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-chloro-2-fluorophenyl)-6-(2,2-difluoromorpholin-4-yl)-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one;1-methylpyrazole is sourced from PubChem (CID 170711927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).