2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide

C25H26N4O4 — CID 4669648

IUPAC2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide
SMILESCc1ccccc1Oc1nc2ccccn2c(=O)c1C=C(C#N)C(=O)NCCCOC(C)C
InChIInChI=1S/C25H26N4O4/c1-17(2)32-14-8-12-27-23(30)19(16-26)15-20-24(33-21-10-5-4-9-18(21)3)28-22-11-6-7-13-29(22)25(20)31/h4-7,9-11,13,15,17H,8,12,14H2,1-3H3,(H,27,30)
InChIKeyIVXFWUPZUFATKV-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.63
Rot. Bonds9

About 2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide

2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide (PubChem CID 4669648) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide
PubChem CID4669648
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide
SMILESCc1ccccc1Oc1nc2ccccn2c(=O)c1C=C(C#N)C(=O)NCCCOC(C)C
InChIInChI=1S/C25H26N4O4/c1-17(2)32-14-8-12-27-23(30)19(16-26)15-20-24(33-21-10-5-4-9-18(21)3)28-22-11-6-7-13-29(22)25(20)31/h4-7,9-11,13,15,17H,8,12,14H2,1-3H3,(H,27,30)
InChIKeyIVXFWUPZUFATKV-UHFFFAOYSA-N
XLogP3.63
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-(2-methoxyethyl)-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 2007553
(E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-propan-2-yloxypropyl)prop-2-enamide
CID 6174506
2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide
CID 3775699
(E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 2022201
2-cyano-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-ethoxypropyl)prop-2-enamide
CID 3644342
2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide
CID 3880961
(Z)-2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 18838697
2-cyano-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide
CID 4221234
2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 3976261
2-cyano-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-ethylprop-2-enamide
CID 3801121
2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 3524645
(E)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide
CID 6082692

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide (CID 4669648) is 2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide is Cc1ccccc1Oc1nc2ccccn2c(=O)c1C=C(C#N)C(=O)NCCCOC(C)C.
What is the InChIKey of 2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide?
The InChIKey is IVXFWUPZUFATKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-17(2)32-14-8-12-27-23(30)19(16-26)15-20-24(33-21-10-5-4-9-18(21)3)28-22-11-6-7-13-29(22)25(20)31/h4-7,9-11,13,15,17H,8,12,14H2,1-3H3,(H,27,30).
What are the key properties of 2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide?
2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide has a molecular weight of 446.51 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide is sourced from PubChem (CID 4669648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).