2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-4-one

C26H28FN5O4 — CID 158459916

IUPAC2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESCN1CCN(c2cc(N3CCCC3=O)c3nc(C(=O)CCc4ccc(F)cc4)c(O)c(=O)n3c2)CC1
InChIInChI=1S/C26H28FN5O4/c1-29-11-13-30(14-12-29)19-15-20(31-10-2-3-22(31)34)25-28-23(24(35)26(36)32(25)16-19)21(33)9-6-17-4-7-18(27)8-5-17/h4-5,7-8,15-16,35H,2-3,6,9-14H2,1H3
InChIKeyHFARSMTUCMOAFR-UHFFFAOYSA-N
MW493.54 g/mol
LogP2.23
Rot. Bonds6

About 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-4-one

2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 158459916) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID158459916
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Name2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESCN1CCN(c2cc(N3CCCC3=O)c3nc(C(=O)CCc4ccc(F)cc4)c(O)c(=O)n3c2)CC1
InChIInChI=1S/C26H28FN5O4/c1-29-11-13-30(14-12-29)19-15-20(31-10-2-3-22(31)34)25-28-23(24(35)26(36)32(25)16-19)21(33)9-6-17-4-7-18(27)8-5-17/h4-5,7-8,15-16,35H,2-3,6,9-14H2,1H3
InChIKeyHFARSMTUCMOAFR-UHFFFAOYSA-N
XLogP2.23
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidine-2-carboxamide
CID 66669233
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9-(2-oxopiperazin-1-yl)-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 158964968
9-[3-(dimethylamino)-2-oxopyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 71595461
N-[3-(4-fluorophenyl)-2-oxopropyl]-3-methyl-7-morpholin-4-yl-4-oxo-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidine-2-carboxamide
CID 91608275
N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 57494495
N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-9-(2-oxo-1,3-oxazolidin-3-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidine-2-carboxamide
CID 66668074
2-[3-(3,4-dichlorophenyl)propanoyl]-3-hydroxy-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 58101076
ethyl N-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidin-9-yl]carbamate
CID 58101034
chloromethane;2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-3-hydroxy-9-(3-methyl-2-oxoimidazolidin-1-yl)-7-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 143919832
2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-hydroxy-9-(3-methyl-2-oxoimidazolidin-1-yl)-7-(4-propan-2-ylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
CID 135908116
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8,9-dimethyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 58476882
2-(2-aminopropan-2-yl)-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one;N-[2-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]acetamide
CID 158295423

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-4-one (CID 158459916) is 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-4-one is CN1CCN(c2cc(N3CCCC3=O)c3nc(C(=O)CCc4ccc(F)cc4)c(O)c(=O)n3c2)CC1.
What is the InChIKey of 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is HFARSMTUCMOAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-29-11-13-30(14-12-29)19-15-20(31-10-2-3-22(31)34)25-28-23(24(35)26(36)32(25)16-19)21(33)9-6-17-4-7-18(27)8-5-17/h4-5,7-8,15-16,35H,2-3,6,9-14H2,1H3.
What are the key properties of 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 493.54 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 158459916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).