2-cyano-N-cyclohexyl-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

C27H28N4O3 — CID 3977681

IUPAC2-cyano-N-cyclohexyl-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCc1cc(C)cc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C27H28N4O3/c1-17-12-18(2)14-22(13-17)34-26-23(27(33)31-11-7-8-19(3)24(31)30-26)15-20(16-28)25(32)29-21-9-5-4-6-10-21/h7-8,11-15,21H,4-6,9-10H2,1-3H3,(H,29,32)
InChIKeyZYXBZHBZFOLKAB-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.77
Rot. Bonds5

About 2-cyano-N-cyclohexyl-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

2-cyano-N-cyclohexyl-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 3977681) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-cyano-N-cyclohexyl-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-cyclohexyl-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
PubChem CID3977681
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name2-cyano-N-cyclohexyl-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCc1cc(C)cc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C27H28N4O3/c1-17-12-18(2)14-22(13-17)34-26-23(27(33)31-11-7-8-19(3)24(31)30-26)15-20(16-28)25(32)29-21-9-5-4-6-10-21/h7-8,11-15,21H,4-6,9-10H2,1-3H3,(H,29,32)
InChIKeyZYXBZHBZFOLKAB-UHFFFAOYSA-N
XLogP4.77
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.77
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

2-cyano-N-methyl-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 4014017
2-cyano-N-ethyl-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 4030312
(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 1402992
methyl 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
CID 3851891
2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 3380416
2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 5143189
(E)-2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 2014495
2-cyano-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3726040
(Z)-2-cyano-N-(2-methoxyphenyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838410
3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclopentylprop-2-enamide
CID 3994347
(Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
CID 18838244
(E)-2-cyano-N-cyclohexyl-3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 2005296

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-cyclohexyl-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-cyclohexyl-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (CID 3977681) is 2-cyano-N-cyclohexyl-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-cyclohexyl-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-cyclohexyl-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is Cc1cc(C)cc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)C(=O)NC2CCCCC2)c1.
What is the InChIKey of 2-cyano-N-cyclohexyl-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The InChIKey is ZYXBZHBZFOLKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-17-12-18(2)14-22(13-17)34-26-23(27(33)31-11-7-8-19(3)24(31)30-26)15-20(16-28)25(32)29-21-9-5-4-6-10-21/h7-8,11-15,21H,4-6,9-10H2,1-3H3,(H,29,32).
What are the key properties of 2-cyano-N-cyclohexyl-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
2-cyano-N-cyclohexyl-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 456.55 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-cyclohexyl-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 3977681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).