(Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide

C27H22N4O3 — CID 18838244

IUPAC(Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\c2c(Oc3ccccc3)nc3c(C)cccn3c2=O)cc1C
InChIInChI=1S/C27H22N4O3/c1-17-11-12-21(14-19(17)3)29-25(32)20(16-28)15-23-26(34-22-9-5-4-6-10-22)30-24-18(2)8-7-13-31(24)27(23)33/h4-15H,1-3H3,(H,29,32)/b20-15-
InChIKeyQMEIGYXSQWRQPT-HKWRFOASSA-N
MW450.50 g/mol
LogP4.96
Rot. Bonds5

About (Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide

(Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide (PubChem CID 18838244) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
PubChem CID18838244
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name(Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\c2c(Oc3ccccc3)nc3c(C)cccn3c2=O)cc1C
InChIInChI=1S/C27H22N4O3/c1-17-11-12-21(14-19(17)3)29-25(32)20(16-28)15-23-26(34-22-9-5-4-6-10-22)30-24-18(2)8-7-13-31(24)27(23)33/h4-15H,1-3H3,(H,29,32)/b20-15-
InChIKeyQMEIGYXSQWRQPT-HKWRFOASSA-N
XLogP4.96
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.96
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

(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-(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)-N-(4-chlorophenyl)-2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838344
(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
(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
2-cyano-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3709158
(E)-2-cyano-N-(4-ethoxyphenyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 2011581
(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)-N-(3-bromophenyl)-2-cyano-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838491
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide?
The IUPAC name of (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) is (Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\c2c(Oc3ccccc3)nc3c(C)cccn3c2=O)cc1C.
What is the InChIKey of (Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide?
The InChIKey is QMEIGYXSQWRQPT-HKWRFOASSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-17-11-12-21(14-19(17)3)29-25(32)20(16-28)15-23-26(34-22-9-5-4-6-10-22)30-24-18(2)8-7-13-31(24)27(23)33/h4-15H,1-3H3,(H,29,32)/b20-15-.
What are the key properties of (Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide?
(Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide has a molecular weight of 450.50 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide is sourced from PubChem (CID 18838244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).