9-[[2-(dimethylamino)acetyl]-ethylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide

C22H24FN5O4 — CID 54730626

IUPAC9-[[2-(dimethylamino)acetyl]-ethylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
SMILESCCN(C(=O)CN(C)C)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIInChI=1S/C22H24FN5O4/c1-4-27(17(29)13-26(2)3)16-6-5-11-28-20(16)25-18(19(30)22(28)32)21(31)24-12-14-7-9-15(23)10-8-14/h5-11,30H,4,12-13H2,1-3H3,(H,24,31)
InChIKeyOABQDCYPKAONAC-UHFFFAOYSA-N
MW441.46 g/mol
LogP1.38
Rot. Bonds7

About 9-[[2-(dimethylamino)acetyl]-ethylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide

9-[[2-(dimethylamino)acetyl]-ethylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54730626) has the molecular formula C22H24FN5O4 and a molecular weight of 441.46 g/mol. Its IUPAC name is 9-[[2-(dimethylamino)acetyl]-ethylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name9-[[2-(dimethylamino)acetyl]-ethylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
PubChem CID54730626
Molecular FormulaC22H24FN5O4
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name9-[[2-(dimethylamino)acetyl]-ethylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
SMILESCCN(C(=O)CN(C)C)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIInChI=1S/C22H24FN5O4/c1-4-27(17(29)13-26(2)3)16-6-5-11-28-20(16)25-18(19(30)22(28)32)21(31)24-12-14-7-9-15(23)10-8-14/h5-11,30H,4,12-13H2,1-3H3,(H,24,31)
InChIKeyOABQDCYPKAONAC-UHFFFAOYSA-N
XLogP1.38
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-2-methylpyrimidine-4-carboxamide
CID 135602046
N-Me-pyrimidone deriv., 24
CID 54677473
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxo-pyrimidine-4-carboxamide
CID 54677477
N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-morpholin-3-yl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677504
Tert-butyl 3-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)morpholine-4-carboxylate
CID 54677508
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-(4-methanesulfonyl-1-methylpiperazin-2-yl)-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677514
2-(4-acetyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677537
2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
CID 54677551
Tert-butyl 3-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-methylpiperazine-1-carboxylate
CID 54677553
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-2-piperidyl)-6-oxo-pyrimidine-4-carboxamide
CID 54677580
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677593
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677595

Frequently Asked Questions

What is the IUPAC name of 9-[[2-(dimethylamino)acetyl]-ethylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of 9-[[2-(dimethylamino)acetyl]-ethylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide (CID 54730626) is 9-[[2-(dimethylamino)acetyl]-ethylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 9-[[2-(dimethylamino)acetyl]-ethylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for 9-[[2-(dimethylamino)acetyl]-ethylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide is CCN(C(=O)CN(C)C)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12.
What is the InChIKey of 9-[[2-(dimethylamino)acetyl]-ethylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is OABQDCYPKAONAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O4/c1-4-27(17(29)13-26(2)3)16-6-5-11-28-20(16)25-18(19(30)22(28)32)21(31)24-12-14-7-9-15(23)10-8-14/h5-11,30H,4,12-13H2,1-3H3,(H,24,31).
What are the key properties of 9-[[2-(dimethylamino)acetyl]-ethylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?
9-[[2-(dimethylamino)acetyl]-ethylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 441.46 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-(dimethylamino)acetyl]-ethylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54730626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).