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

C28H24N4O4 — CID 18838607

IUPAC(Z)-2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C\c2c(Oc3cccc(C)c3C)nc3c(C)cccn3c2=O)c1
InChIInChI=1S/C28H24N4O4/c1-17-8-5-12-24(19(17)3)36-27-23(28(34)32-13-7-9-18(2)25(32)31-27)14-20(16-29)26(33)30-21-10-6-11-22(15-21)35-4/h5-15H,1-4H3,(H,30,33)/b20-14-
InChIKeyOMLNVYVNAPDQHP-ZHZULCJRSA-N
MW480.52 g/mol
LogP4.97
Rot. Bonds6

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

(Z)-2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide (PubChem CID 18838607) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
PubChem CID18838607
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC Name(Z)-2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C\c2c(Oc3cccc(C)c3C)nc3c(C)cccn3c2=O)c1
InChIInChI=1S/C28H24N4O4/c1-17-8-5-12-24(19(17)3)36-27-23(28(34)32-13-7-9-18(2)25(32)31-27)14-20(16-29)26(33)30-21-10-6-11-22(15-21)35-4/h5-15H,1-4H3,(H,30,33)/b20-14-
InChIKeyOMLNVYVNAPDQHP-ZHZULCJRSA-N
XLogP4.97
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide with MolForge

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Related Compounds

(Z)-2-cyano-N-(3-methoxyphenyl)-3-[9-methyl-2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838719
(Z)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 18838467
(Z)-N-(3-chlorophenyl)-2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838345
2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 5150113
(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
(Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18838626
2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 3422667
(E)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6184012
(Z)-2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 18838521
(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
(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
(Z)-N-(4-chlorophenyl)-2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838344

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide (CID 18838607) is (Z)-2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide is COc1cccc(NC(=O)/C(C#N)=C\c2c(Oc3cccc(C)c3C)nc3c(C)cccn3c2=O)c1.
What is the InChIKey of (Z)-2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is OMLNVYVNAPDQHP-ZHZULCJRSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-17-8-5-12-24(19(17)3)36-27-23(28(34)32-13-7-9-18(2)25(32)31-27)14-20(16-29)26(33)30-21-10-6-11-22(15-21)35-4/h5-15H,1-4H3,(H,30,33)/b20-14-.
What are the key properties of (Z)-2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide?
(Z)-2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 480.52 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 18838607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).