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

C27H22N4O4 — CID 18838410

IUPAC(Z)-2-cyano-N-(2-methoxyphenyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C\c1c(Oc2cccc(C)c2)nc2c(C)cccn2c1=O
InChIInChI=1S/C27H22N4O4/c1-17-8-6-10-20(14-17)35-26-21(27(33)31-13-7-9-18(2)24(31)30-26)15-19(16-28)25(32)29-22-11-4-5-12-23(22)34-3/h4-15H,1-3H3,(H,29,32)/b19-15-
InChIKeyVUDVPBAZLJJBTG-CYVLTUHYSA-N
MW466.50 g/mol
LogP4.66
Rot. Bonds6

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

(Z)-2-cyano-N-(2-methoxyphenyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 18838410) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-methoxyphenyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-methoxyphenyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
PubChem CID18838410
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Name(Z)-2-cyano-N-(2-methoxyphenyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C\c1c(Oc2cccc(C)c2)nc2c(C)cccn2c1=O
InChIInChI=1S/C27H22N4O4/c1-17-8-6-10-20(14-17)35-26-21(27(33)31-13-7-9-18(2)24(31)30-26)15-19(16-28)25(32)29-22-11-4-5-12-23(22)34-3/h4-15H,1-3H3,(H,29,32)/b19-15-
InChIKeyVUDVPBAZLJJBTG-CYVLTUHYSA-N
XLogP4.66
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.66
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'}

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Related Compounds

(Z)-2-cyano-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 18838438
(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
2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 5150113
(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
(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)-2-cyano-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 18838487
(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-(2,3-dichlorophenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
CID 18838238
(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-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-N-(2-methoxyphenyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838312
(Z)-3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 18838546

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-methoxyphenyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The IUPAC name of (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) is (Z)-2-cyano-N-(2-methoxyphenyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-methoxyphenyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-methoxyphenyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is COc1ccccc1NC(=O)/C(C#N)=C\c1c(Oc2cccc(C)c2)nc2c(C)cccn2c1=O.
What is the InChIKey of (Z)-2-cyano-N-(2-methoxyphenyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The InChIKey is VUDVPBAZLJJBTG-CYVLTUHYSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-17-8-6-10-20(14-17)35-26-21(27(33)31-13-7-9-18(2)24(31)30-26)15-19(16-28)25(32)29-22-11-4-5-12-23(22)34-3/h4-15H,1-3H3,(H,29,32)/b19-15-.
What are the key properties of (Z)-2-cyano-N-(2-methoxyphenyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
(Z)-2-cyano-N-(2-methoxyphenyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 466.50 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2-methoxyphenyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 18838410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).