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

C24H26FN5O5 — CID 54730646

IUPACN,N,N'-triethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxamide
SMILESCCN(CC)C(=O)C(=O)N(CC)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIInChI=1S/C24H26FN5O5/c1-4-28(5-2)23(34)24(35)29(6-3)17-8-7-13-30-20(17)27-18(19(31)22(30)33)21(32)26-14-15-9-11-16(25)12-10-15/h7-13,31H,4-6,14H2,1-3H3,(H,26,32)
InChIKeyITAODOQMELNLOA-UHFFFAOYSA-N
MW483.50 g/mol
LogP1.69
Rot. Bonds7

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

N,N,N'-triethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxamide (PubChem CID 54730646) has the molecular formula C24H26FN5O5 and a molecular weight of 483.50 g/mol. Its IUPAC name is N,N,N'-triethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxamide.

Molecular Properties

Compound NameN,N,N'-triethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxamide
PubChem CID54730646
Molecular FormulaC24H26FN5O5
Molecular Weight483.50 g/mol
Exact Mass483.19
IUPAC NameN,N,N'-triethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxamide
SMILESCCN(CC)C(=O)C(=O)N(CC)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIInChI=1S/C24H26FN5O5/c1-4-28(5-2)23(34)24(35)29(6-3)17-8-7-13-30-20(17)27-18(19(31)22(30)33)21(32)26-14-15-9-11-16(25)12-10-15/h7-13,31H,4-6,14H2,1-3H3,(H,26,32)
InChIKeyITAODOQMELNLOA-UHFFFAOYSA-N
XLogP1.69
TPSA124.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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 N,N,N'-triethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxamide?
The IUPAC name of N,N,N'-triethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxamide (CID 54730646) is N,N,N'-triethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxamide.
What is the SMILES notation for N,N,N'-triethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxamide?
The canonical SMILES for N,N,N'-triethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxamide is CCN(CC)C(=O)C(=O)N(CC)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12.
What is the InChIKey of N,N,N'-triethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxamide?
The InChIKey is ITAODOQMELNLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O5/c1-4-28(5-2)23(34)24(35)29(6-3)17-8-7-13-30-20(17)27-18(19(31)22(30)33)21(32)26-14-15-9-11-16(25)12-10-15/h7-13,31H,4-6,14H2,1-3H3,(H,26,32).
What are the key properties of N,N,N'-triethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxamide?
N,N,N'-triethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxamide has a molecular weight of 483.50 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N'-triethyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxamide is sourced from PubChem (CID 54730646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).