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

C27H22N4O4 — CID 18838565

IUPAC(Z)-2-cyano-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C\c2c(Oc3cc(C)cc(C)c3)nc3ccccn3c2=O)c1
InChIInChI=1S/C27H22N4O4/c1-17-11-18(2)13-22(12-17)35-26-23(27(33)31-10-5-4-9-24(31)30-26)14-19(16-28)25(32)29-20-7-6-8-21(15-20)34-3/h4-15H,1-3H3,(H,29,32)/b19-14-
InChIKeyDQYGLDMASJZWSF-RGEXLXHISA-N
MW466.50 g/mol
LogP4.66
Rot. Bonds6

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

(Z)-2-cyano-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide (PubChem CID 18838565) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
PubChem CID18838565
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Name(Z)-2-cyano-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C\c2c(Oc3cc(C)cc(C)c3)nc3ccccn3c2=O)c1
InChIInChI=1S/C27H22N4O4/c1-17-11-18(2)13-22(12-17)35-26-23(27(33)31-10-5-4-9-24(31)30-26)14-19(16-28)25(32)29-20-7-6-8-21(15-20)34-3/h4-15H,1-3H3,(H,29,32)/b19-14-
InChIKeyDQYGLDMASJZWSF-RGEXLXHISA-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

(E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 44794412
(Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 18838425
(E)-2-cyano-N-(4-methoxyphenyl)-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 6246235
2-cyano-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 3364212
(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
(E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2016642
3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 3885833
(Z)-2-cyano-N-(4-fluorophenyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838307
(Z)-2-cyano-N-(2-methoxyphenyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838312
(Z)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 5420765
2-cyano-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
CID 3874486
(Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838589

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide (CID 18838565) is (Z)-2-cyano-3-[2-(3,5-dimethylphenoxy)-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-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide is COc1cccc(NC(=O)/C(C#N)=C\c2c(Oc3cc(C)cc(C)c3)nc3ccccn3c2=O)c1.
What is the InChIKey of (Z)-2-cyano-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is DQYGLDMASJZWSF-RGEXLXHISA-N. The full InChI is InChI=1S/C27H22N4O4/c1-17-11-18(2)13-22(12-17)35-26-23(27(33)31-10-5-4-9-24(31)30-26)14-19(16-28)25(32)29-20-7-6-8-21(15-20)34-3/h4-15H,1-3H3,(H,29,32)/b19-14-.
What are the key properties of (Z)-2-cyano-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide?
(Z)-2-cyano-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)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-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 18838565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).