3-[(2-cyanophenyl)methylamino]-N-[(4-fluorophenyl)methyl]-4-oxopyrido[1,2-a]pyrimidine-9-carboxamide

C24H18FN5O2 — CID 44783152

IUPAC3-[(2-cyanophenyl)methylamino]-N-[(4-fluorophenyl)methyl]-4-oxopyrido[1,2-a]pyrimidine-9-carboxamide
SMILESN#Cc1ccccc1CNc1cnc2c(C(=O)NCc3ccc(F)cc3)cccn2c1=O
InChIInChI=1S/C24H18FN5O2/c25-19-9-7-16(8-10-19)13-29-23(31)20-6-3-11-30-22(20)28-15-21(24(30)32)27-14-18-5-2-1-4-17(18)12-26/h1-11,15,27H,13-14H2,(H,29,31)
InChIKeyVQCUNTMCLFEQNE-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.25
Rot. Bonds6

About 3-[(2-cyanophenyl)methylamino]-N-[(4-fluorophenyl)methyl]-4-oxopyrido[1,2-a]pyrimidine-9-carboxamide

3-[(2-cyanophenyl)methylamino]-N-[(4-fluorophenyl)methyl]-4-oxopyrido[1,2-a]pyrimidine-9-carboxamide (PubChem CID 44783152) has the molecular formula C24H18FN5O2 and a molecular weight of 427.44 g/mol. Its IUPAC name is 3-[(2-cyanophenyl)methylamino]-N-[(4-fluorophenyl)methyl]-4-oxopyrido[1,2-a]pyrimidine-9-carboxamide.

Molecular Properties

Compound Name3-[(2-cyanophenyl)methylamino]-N-[(4-fluorophenyl)methyl]-4-oxopyrido[1,2-a]pyrimidine-9-carboxamide
PubChem CID44783152
Molecular FormulaC24H18FN5O2
Molecular Weight427.44 g/mol
Exact Mass427.14
IUPAC Name3-[(2-cyanophenyl)methylamino]-N-[(4-fluorophenyl)methyl]-4-oxopyrido[1,2-a]pyrimidine-9-carboxamide
SMILESN#Cc1ccccc1CNc1cnc2c(C(=O)NCc3ccc(F)cc3)cccn2c1=O
InChIInChI=1S/C24H18FN5O2/c25-19-9-7-16(8-10-19)13-29-23(31)20-6-3-11-30-22(20)28-15-21(24(30)32)27-14-18-5-2-1-4-17(18)12-26/h1-11,15,27H,13-14H2,(H,29,31)
InChIKeyVQCUNTMCLFEQNE-UHFFFAOYSA-N
XLogP3.25
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[9-[(4-fluorophenyl)methylcarbamoyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]amino]acetic acid
CID 44783182
3-benzamido-N-[(4-fluorophenyl)methyl]-4-oxopyrido[1,2-a]pyrimidine-9-carboxamide
CID 44783045
N-[(4-fluorophenyl)methyl]-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]pyrido[1,2-a]pyrimidine-9-carboxamide
CID 44783049
benzyl N-[9-[[2-(4-fluorophenyl)-2-oxoethyl]carbamoyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]carbamate
CID 44783180
3-[(2-cyanophenyl)methylamino]-N-(furan-2-ylmethyl)-4-oxopyrido[1,2-a]pyrimidine-7-carboxamide
CID 44783155
3-[[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]amino]-4-oxo-N-propylpyrido[1,2-a]pyrimidine-9-carboxamide
CID 44783219
2-[(2-cyanophenyl)methylamino]benzoic acid
CID 107935866
2-(2-cyanoanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 108997912
N-[(2-cyanophenyl)methyl]-5-fluoro-2-methoxypyridine-3-carboxamide
CID 171547696
N-(furan-2-ylmethyl)-4-oxo-3-[[2-oxo-2-(phenacylamino)ethyl]amino]pyrido[1,2-a]pyrimidine-9-carboxamide
CID 44783213
N-[(4-fluorophenyl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4181906
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 121384946

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyanophenyl)methylamino]-N-[(4-fluorophenyl)methyl]-4-oxopyrido[1,2-a]pyrimidine-9-carboxamide?
The IUPAC name of 3-[(2-cyanophenyl)methylamino]-N-[(4-fluorophenyl)methyl]-4-oxopyrido[1,2-a]pyrimidine-9-carboxamide (CID 44783152) is 3-[(2-cyanophenyl)methylamino]-N-[(4-fluorophenyl)methyl]-4-oxopyrido[1,2-a]pyrimidine-9-carboxamide.
What is the SMILES notation for 3-[(2-cyanophenyl)methylamino]-N-[(4-fluorophenyl)methyl]-4-oxopyrido[1,2-a]pyrimidine-9-carboxamide?
The canonical SMILES for 3-[(2-cyanophenyl)methylamino]-N-[(4-fluorophenyl)methyl]-4-oxopyrido[1,2-a]pyrimidine-9-carboxamide is N#Cc1ccccc1CNc1cnc2c(C(=O)NCc3ccc(F)cc3)cccn2c1=O.
What is the InChIKey of 3-[(2-cyanophenyl)methylamino]-N-[(4-fluorophenyl)methyl]-4-oxopyrido[1,2-a]pyrimidine-9-carboxamide?
The InChIKey is VQCUNTMCLFEQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O2/c25-19-9-7-16(8-10-19)13-29-23(31)20-6-3-11-30-22(20)28-15-21(24(30)32)27-14-18-5-2-1-4-17(18)12-26/h1-11,15,27H,13-14H2,(H,29,31).
What are the key properties of 3-[(2-cyanophenyl)methylamino]-N-[(4-fluorophenyl)methyl]-4-oxopyrido[1,2-a]pyrimidine-9-carboxamide?
3-[(2-cyanophenyl)methylamino]-N-[(4-fluorophenyl)methyl]-4-oxopyrido[1,2-a]pyrimidine-9-carboxamide has a molecular weight of 427.44 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyanophenyl)methylamino]-N-[(4-fluorophenyl)methyl]-4-oxopyrido[1,2-a]pyrimidine-9-carboxamide is sourced from PubChem (CID 44783152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).