2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide

C27H23N5O2 — CID 3777821

IUPAC2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
SMILESCNC(=O)C(C#N)=Cc1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccn2c1=O
InChIInChI=1S/C27H23N5O2/c1-29-26(33)22(17-28)16-23-25(30-24-14-8-9-15-32(24)27(23)34)31(18-20-10-4-2-5-11-20)19-21-12-6-3-7-13-21/h2-16H,18-19H2,1H3,(H,29,33)
InChIKeyLYMGYWLJIICTTO-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.55
Rot. Bonds7

About 2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide

2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide (PubChem CID 3777821) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
PubChem CID3777821
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC Name2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
SMILESCNC(=O)C(C#N)=Cc1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccn2c1=O
InChIInChI=1S/C27H23N5O2/c1-29-26(33)22(17-28)16-23-25(30-24-14-8-9-15-32(24)27(23)34)31(18-20-10-4-2-5-11-20)19-21-12-6-3-7-13-21/h2-16H,18-19H2,1H3,(H,29,33)
InChIKeyLYMGYWLJIICTTO-UHFFFAOYSA-N
XLogP3.55
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.55
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

methyl 2-cyano-3-[2-(dibenzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
CID 3784446
2-(dibenzylamino)-3-[(E)-hydroxyiminomethyl]pyrido[1,2-a]pyrimidin-4-one
CID 177415618
2-cyano-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
CID 3874486
3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-benzyl-2-cyanoprop-2-enamide
CID 4661651
(E)-N-benzyl-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide
CID 2014434
methyl (2R)-2-[benzyl-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
CID 101250236
(E)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
CID 6149223
3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 3746861
(E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
CID 2009121
N-[(Z)-[2-[benzyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-2-hydroxybenzamide
CID 5447886
2-cyano-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-ethylprop-2-enamide
CID 3801121
2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide
CID 3775699

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide?
The IUPAC name of 2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide (CID 3777821) is 2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide?
The canonical SMILES for 2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide is CNC(=O)C(C#N)=Cc1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccn2c1=O.
What is the InChIKey of 2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide?
The InChIKey is LYMGYWLJIICTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2/c1-29-26(33)22(17-28)16-23-25(30-24-14-8-9-15-32(24)27(23)34)31(18-20-10-4-2-5-11-20)19-21-12-6-3-7-13-21/h2-16H,18-19H2,1H3,(H,29,33).
What are the key properties of 2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide?
2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide has a molecular weight of 449.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 3777821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).