2-(3-chloro-5-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-chloro-5-fluorophenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(1-methylpyrazol-4-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one

C91H93Cl2F2N25O6 — CID 157086219

About 2-(3-chloro-5-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-chloro-5-fluorophenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(1-methylpyrazol-4-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one

2-(3-chloro-5-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-chloro-5-fluorophenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(1-methylpyrazol-4-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 157086219) has the molecular formula C91H93Cl2F2N25O6 and a molecular weight of 1741.82 g/mol. Its IUPAC name is 2-(3-chloro-5-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-chloro-5-fluorophenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(1-methylpyrazol-4-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(3-chloro-5-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-chloro-5-fluorophenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(1-methylpyrazol-4-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 157086219
• Molecular Formula: C91H93Cl2F2N25O6
• Molecular Weight: 1741.82 g/mol
• Exact Mass: 1739.71
• IUPAC Name: 2-(3-chloro-5-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-chloro-5-fluorophenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(1-methylpyrazol-4-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
• SMILES: C[C@H]1CN(c2ccc3nc(-c4cc(F)cc(Cl)c4)cc(=O)n3c2)CCN1.C[C@H]1CN(c2ccc3nc(-c4cnn(C)c4)cc(=O)n3c2)CCN1.Cc1nc2ccc(-c3cc(=O)n4cc(N5CCN[C@H](C)C5)ccc4n3)cc2o1.Cn1cc(-c2cc(=O)n3cc(N4CCNCC4)ccc3n2)cn1.O=c1cc(-c2cc(F)cc(Cl)c2)nc2ccc(N3CCNCC3)cn12
• InChI: InChI=1S/C21H21N5O2.C19H18ClFN4O.C18H16ClFN4O.C17H20N6O.C16H18N6O/c1-13-11-25(8-7-22-13)16-4-6-20-24-18(10-21(27)26(20)12-16)15-3-5-17-19(9-15)28-14(2)23-17;1-12-10-24(5-4-22-12)16-2-3-18-23-17(9-19(26)25(18)11-16)13-6-14(20)8-15(21)7-13;19-13-7-12(8-14(20)9-13)16-10-18(25)24-11-15(1-2-17(24)22-16)23-5-3-21-4-6-23;1-12-9-22(6-5-18-12)14-3-4-16-20-15(7-17(24)23(16)11-14)13-8-19-21(2)10-13;1-20-10-12(9-18-20)14-8-16(23)22-11-13(2-3-15(22)19-14)21-6-4-17-5-7-21/h3-6,9-10,12-13,22H,7-8,11H2,1-2H3;2-3,6-9,11-12,22H,4-5,10H2,1H3;1-2,7-11,21H,3-6H2;3-4,7-8,10-12,18H,5-6,9H2,1-2H3;2-3,8-11,17H,4-7H2,1H3/t13-;12-;;12-;/m10.0./s1
• InChIKey: AECRAIJOIUVRLN-WBKKPBDTSA-N
• XLogP: 9.52
• TPSA: 309.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 10
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1741.82
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-chloro-5-fluorophenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(1-methylpyrazol-4-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 2-(3-chloro-5-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-chloro-5-fluorophenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(1-methylpyrazol-4-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one (CID 157086219) is 2-(3-chloro-5-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-chloro-5-fluorophenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(1-methylpyrazol-4-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 2-(3-chloro-5-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-chloro-5-fluorophenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(1-methylpyrazol-4-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 2-(3-chloro-5-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-chloro-5-fluorophenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(1-methylpyrazol-4-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one is C[C@H]1CN(c2ccc3nc(-c4cc(F)cc(Cl)c4)cc(=O)n3c2)CCN1.C[C@H]1CN(c2ccc3nc(-c4cnn(C)c4)cc(=O)n3c2)CCN1.Cc1nc2ccc(-c3cc(=O)n4cc(N5CCN[C@H](C)C5)ccc4n3)cc2o1.Cn1cc(-c2cc(=O)n3cc(N4CCNCC4)ccc3n2)cn1.O=c1cc(-c2cc(F)cc(Cl)c2)nc2ccc(N3CCNCC3)cn12.

What is the InChIKey of 2-(3-chloro-5-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-chloro-5-fluorophenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(1-methylpyrazol-4-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?

The InChIKey is AECRAIJOIUVRLN-WBKKPBDTSA-N. The full InChI is InChI=1S/C21H21N5O2.C19H18ClFN4O.C18H16ClFN4O.C17H20N6O.C16H18N6O/c1-13-11-25(8-7-22-13)16-4-6-20-24-18(10-21(27)26(20)12-16)15-3-5-17-19(9-15)28-14(2)23-17;1-12-10-24(5-4-22-12)16-2-3-18-23-17(9-19(26)25(18)11-16)13-6-14(20)8-15(21)7-13;19-13-7-12(8-14(20)9-13)16-10-18(25)24-11-15(1-2-17(24)22-16)23-5-3-21-4-6-23;1-12-9-22(6-5-18-12)14-3-4-16-20-15(7-17(24)23(16)11-14)13-8-19-21(2)10-13;1-20-10-12(9-18-20)14-8-16(23)22-11-13(2-3-15(22)19-14)21-6-4-17-5-7-21/h3-6,9-10,12-13,22H,7-8,11H2,1-2H3;2-3,6-9,11-12,22H,4-5,10H2,1H3;1-2,7-11,21H,3-6H2;3-4,7-8,10-12,18H,5-6,9H2,1-2H3;2-3,8-11,17H,4-7H2,1H3/t13-;12-;;12-;/m10.0./s1.

What are the key properties of 2-(3-chloro-5-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-chloro-5-fluorophenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(1-methylpyrazol-4-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?

2-(3-chloro-5-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-chloro-5-fluorophenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(1-methylpyrazol-4-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 1741.82 g/mol, XLogP of 9.52, 10 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-5-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-chloro-5-fluorophenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(1-methylpyrazol-4-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 157086219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).