2-(3-fluoro-4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(6-methoxy-3-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one

C58H61F2N13O6 — CID 137374142

IUPAC2-(3-fluoro-4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(6-methoxy-3-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(-c2cc(=O)n3cc(N4CCNCC4)ccc3n2)cn1.COc1ccc(-c2cc(=O)n3cc(N4CCN[C@@H](C)C4)ccc3n2)cc1F.COc1ccc(-c2cc(=O)n3cc(N4CCN[C@H](C)C4)ccc3n2)cc1F
InChIInChI=1S/2C20H21FN4O2.C18H19N5O2/c2*1-13-11-24(8-7-22-13)15-4-6-19-23-17(10-20(26)25(19)12-15)14-3-5-18(27-2)16(21)9-14;1-25-17-5-2-13(11-20-17)15-10-18(24)23-12-14(3-4-16(23)21-15)22-8-6-19-7-9-22/h2*3-6,9-10,12-13,22H,7-8,11H2,1-2H3;2-5,10-12,19H,6-9H2,1H3/t2*13-;/m10./s1
InChIKeyYUULNAOQJJJVGX-HAEKBSCCSA-N
MW1074.21 g/mol
LogP5.79
Rot. Bonds9

About 2-(3-fluoro-4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(6-methoxy-3-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one

2-(3-fluoro-4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(6-methoxy-3-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 137374142) has the molecular formula C58H61F2N13O6 and a molecular weight of 1074.21 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(6-methoxy-3-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(6-methoxy-3-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
PubChem CID137374142
Molecular FormulaC58H61F2N13O6
Molecular Weight1074.21 g/mol
Exact Mass1073.48
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(6-methoxy-3-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(-c2cc(=O)n3cc(N4CCNCC4)ccc3n2)cn1.COc1ccc(-c2cc(=O)n3cc(N4CCN[C@@H](C)C4)ccc3n2)cc1F.COc1ccc(-c2cc(=O)n3cc(N4CCN[C@H](C)C4)ccc3n2)cc1F
InChIInChI=1S/2C20H21FN4O2.C18H19N5O2/c2*1-13-11-24(8-7-22-13)15-4-6-19-23-17(10-20(26)25(19)12-15)14-3-5-18(27-2)16(21)9-14;1-25-17-5-2-13(11-20-17)15-10-18(24)23-12-14(3-4-16(23)21-15)22-8-6-19-7-9-22/h2*3-6,9-10,12-13,22H,7-8,11H2,1-2H3;2-5,10-12,19H,6-9H2,1H3/t2*13-;/m10./s1
InChIKeyYUULNAOQJJJVGX-HAEKBSCCSA-N
XLogP5.79
TPSA189.50 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.21
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze 2-(3-fluoro-4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(6-methoxy-3-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(6-methoxy-3-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(6-methoxy-3-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one (CID 137374142) is 2-(3-fluoro-4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(6-methoxy-3-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(6-methoxy-3-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(6-methoxy-3-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one is COc1ccc(-c2cc(=O)n3cc(N4CCNCC4)ccc3n2)cn1.COc1ccc(-c2cc(=O)n3cc(N4CCN[C@@H](C)C4)ccc3n2)cc1F.COc1ccc(-c2cc(=O)n3cc(N4CCN[C@H](C)C4)ccc3n2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(6-methoxy-3-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YUULNAOQJJJVGX-HAEKBSCCSA-N. The full InChI is InChI=1S/2C20H21FN4O2.C18H19N5O2/c2*1-13-11-24(8-7-22-13)15-4-6-19-23-17(10-20(26)25(19)12-15)14-3-5-18(27-2)16(21)9-14;1-25-17-5-2-13(11-20-17)15-10-18(24)23-12-14(3-4-16(23)21-15)22-8-6-19-7-9-22/h2*3-6,9-10,12-13,22H,7-8,11H2,1-2H3;2-5,10-12,19H,6-9H2,1H3/t2*13-;/m10./s1.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(6-methoxy-3-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?
2-(3-fluoro-4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(6-methoxy-3-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 1074.21 g/mol, XLogP of 5.79, 9 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(6-methoxy-3-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 137374142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).