2-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one

C41H46N8O5 — CID 159440378

IUPAC2-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(-c2cc(=O)n3cc(N4CCN(C)CC4)ccc3n2)cc1OC.COc1ccc(-c2cc(=O)n3cc(N4CCN[C@@H](C)C4)ccc3n2)cc1
InChIInChI=1S/C21H24N4O3.C20H22N4O2/c1-23-8-10-24(11-9-23)16-5-7-20-22-17(13-21(26)25(20)14-16)15-4-6-18(27-2)19(12-15)28-3;1-14-12-23(10-9-21-14)16-5-8-19-22-18(11-20(25)24(19)13-16)15-3-6-17(26-2)7-4-15/h4-7,12-14H,8-11H2,1-3H3;3-8,11,13-14,21H,9-10,12H2,1-2H3/t;14-/m.0/s1
InChIKeyLSCCDNTXSPSMAH-SYHXRIJYSA-N
MW730.87 g/mol
LogP4.30
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one

2-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 159440378) has the molecular formula C41H46N8O5 and a molecular weight of 730.87 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID159440378
Molecular FormulaC41H46N8O5
Molecular Weight730.87 g/mol
Exact Mass730.36
IUPAC Name2-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(-c2cc(=O)n3cc(N4CCN(C)CC4)ccc3n2)cc1OC.COc1ccc(-c2cc(=O)n3cc(N4CCN[C@@H](C)C4)ccc3n2)cc1
InChIInChI=1S/C21H24N4O3.C20H22N4O2/c1-23-8-10-24(11-9-23)16-5-7-20-22-17(13-21(26)25(20)14-16)15-4-6-18(27-2)19(12-15)28-3;1-14-12-23(10-9-21-14)16-5-8-19-22-18(11-20(25)24(19)13-16)15-3-6-17(26-2)7-4-15/h4-7,12-14H,8-11H2,1-3H3;3-8,11,13-14,21H,9-10,12H2,1-2H3/t;14-/m.0/s1
InChIKeyLSCCDNTXSPSMAH-SYHXRIJYSA-N
XLogP4.30
TPSA118.18 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.87
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

7-(1,4-diazepan-1-yl)-2-(3,4-dimethoxyphenyl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-7-(3,3-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 160832050
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
7-[(3S)-3-methylpiperazin-1-yl]-2-phenylpyrido[1,2-a]pyrimidin-4-one;2-phenyl-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 157433400
2-[4-hydroxy-3-(trifluoromethoxy)phenyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-[4-methoxy-3-(trifluoromethoxy)phenyl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-[4-methoxy-3-(trifluoromethoxy)phenyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;7-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 158008696
7-(3-methylpiperazin-1-yl)-2-(1-methylpyrazol-4-yl)pyrido[1,2-a]pyrimidin-4-one
CID 123177100
2-(3,4-dimethoxyphenyl)-7-(3,3-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 162119615
7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-7-[(3R)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 159290408
7-(4-methyl-1,4-diazepan-1-yl)-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3-methylpiperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-methylpiperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 159637262
2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;7-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 157075719
7-cyclopropyl-2-(3,4-dimethoxyphenyl)pyrido[1,2-a]pyrimidin-4-one
CID 145200029
9-methoxy-2-(4-methoxyphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 142511447
7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzothiazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-9-methyl-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
CID 157275267

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one (CID 159440378) is 2-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one is COc1ccc(-c2cc(=O)n3cc(N4CCN(C)CC4)ccc3n2)cc1OC.COc1ccc(-c2cc(=O)n3cc(N4CCN[C@@H](C)C4)ccc3n2)cc1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is LSCCDNTXSPSMAH-SYHXRIJYSA-N. The full InChI is InChI=1S/C21H24N4O3.C20H22N4O2/c1-23-8-10-24(11-9-23)16-5-7-20-22-17(13-21(26)25(20)14-16)15-4-6-18(27-2)19(12-15)28-3;1-14-12-23(10-9-21-14)16-5-8-19-22-18(11-20(25)24(19)13-16)15-3-6-17(26-2)7-4-15/h4-7,12-14H,8-11H2,1-3H3;3-8,11,13-14,21H,9-10,12H2,1-2H3/t;14-/m.0/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
2-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 730.87 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 159440378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).