3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-benzyl-2-cyanoprop-2-enamide

C25H25N5O2 — CID 4661651

IUPAC3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-benzyl-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1c(N2CCCCCC2)nc2ccccn2c1=O)C(=O)NCc1ccccc1
InChIInChI=1S/C25H25N5O2/c26-17-20(24(31)27-18-19-10-4-3-5-11-19)16-21-23(29-13-7-1-2-8-14-29)28-22-12-6-9-15-30(22)25(21)32/h3-6,9-12,15-16H,1-2,7-8,13-14,18H2,(H,27,31)
InChIKeyNJOIOSPSZKHQRE-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.30
Rot. Bonds5

About 3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-benzyl-2-cyanoprop-2-enamide

3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-benzyl-2-cyanoprop-2-enamide (PubChem CID 4661651) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-benzyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-benzyl-2-cyanoprop-2-enamide
PubChem CID4661651
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-benzyl-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1c(N2CCCCCC2)nc2ccccn2c1=O)C(=O)NCc1ccccc1
InChIInChI=1S/C25H25N5O2/c26-17-20(24(31)27-18-19-10-4-3-5-11-19)16-21-23(29-13-7-1-2-8-14-29)28-22-12-6-9-15-30(22)25(21)32/h3-6,9-12,15-16H,1-2,7-8,13-14,18H2,(H,27,31)
InChIKeyNJOIOSPSZKHQRE-UHFFFAOYSA-N
XLogP3.30
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-benzyl-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide
CID 2014434
1-[3-(2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
CID 4253755
(E)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile
CID 84818371
3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 3732287
2-cyano-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide
CID 4502795
(E)-2-cyano-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 7460369
2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
CID 3777821
2-cyano-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
CID 3737589
(E)-N-benzyl-2-cyano-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-enamide
CID 42996969
(E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
CID 2009121
3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 3746861
(E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 7966899

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-benzyl-2-cyanoprop-2-enamide?
The IUPAC name of 3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-benzyl-2-cyanoprop-2-enamide (CID 4661651) is 3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-benzyl-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-benzyl-2-cyanoprop-2-enamide?
The canonical SMILES for 3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-benzyl-2-cyanoprop-2-enamide is N#CC(=Cc1c(N2CCCCCC2)nc2ccccn2c1=O)C(=O)NCc1ccccc1.
What is the InChIKey of 3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-benzyl-2-cyanoprop-2-enamide?
The InChIKey is NJOIOSPSZKHQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c26-17-20(24(31)27-18-19-10-4-3-5-11-19)16-21-23(29-13-7-1-2-8-14-29)28-22-12-6-9-15-30(22)25(21)32/h3-6,9-12,15-16H,1-2,7-8,13-14,18H2,(H,27,31).
What are the key properties of 3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-benzyl-2-cyanoprop-2-enamide?
3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-benzyl-2-cyanoprop-2-enamide has a molecular weight of 427.51 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-benzyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 4661651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).