N'-ethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N-dimethyloxamide

C22H22FN5O5 — CID 54730643

IUPACN'-ethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N-dimethyloxamide
SMILESCCN(C(=O)C(=O)N(C)C)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIInChI=1S/C22H22FN5O5/c1-4-27(22(33)21(32)26(2)3)15-6-5-11-28-18(15)25-16(17(29)20(28)31)19(30)24-12-13-7-9-14(23)10-8-13/h5-11,29H,4,12H2,1-3H3,(H,24,30)
InChIKeySGHKDINHXLFACS-UHFFFAOYSA-N
MW455.45 g/mol
LogP0.91
Rot. Bonds5

About N'-ethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N-dimethyloxamide

N'-ethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N-dimethyloxamide (PubChem CID 54730643) has the molecular formula C22H22FN5O5 and a molecular weight of 455.45 g/mol. Its IUPAC name is N'-ethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N-dimethyloxamide.

Molecular Properties

Compound NameN'-ethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N-dimethyloxamide
PubChem CID54730643
Molecular FormulaC22H22FN5O5
Molecular Weight455.45 g/mol
Exact Mass455.16
IUPAC NameN'-ethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N-dimethyloxamide
SMILESCCN(C(=O)C(=O)N(C)C)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIInChI=1S/C22H22FN5O5/c1-4-27(22(33)21(32)26(2)3)15-6-5-11-28-18(15)25-16(17(29)20(28)31)19(30)24-12-13-7-9-14(23)10-8-13/h5-11,29H,4,12H2,1-3H3,(H,24,30)
InChIKeySGHKDINHXLFACS-UHFFFAOYSA-N
XLogP0.91
TPSA124.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N'-ethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N-dimethyloxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 N'-ethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N-dimethyloxamide?
The IUPAC name of N'-ethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N-dimethyloxamide (CID 54730643) is N'-ethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N-dimethyloxamide.
What is the SMILES notation for N'-ethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N-dimethyloxamide?
The canonical SMILES for N'-ethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N-dimethyloxamide is CCN(C(=O)C(=O)N(C)C)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12.
What is the InChIKey of N'-ethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N-dimethyloxamide?
The InChIKey is SGHKDINHXLFACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O5/c1-4-27(22(33)21(32)26(2)3)15-6-5-11-28-18(15)25-16(17(29)20(28)31)19(30)24-12-13-7-9-14(23)10-8-13/h5-11,29H,4,12H2,1-3H3,(H,24,30).
What are the key properties of N'-ethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N-dimethyloxamide?
N'-ethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N-dimethyloxamide has a molecular weight of 455.45 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N-dimethyloxamide is sourced from PubChem (CID 54730643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).