methyl 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate

C21H17N3O4 — CID 3851891

IUPACmethyl 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1c(Oc2ccc(C)cc2)nc2c(C)cccn2c1=O
InChIInChI=1S/C21H17N3O4/c1-13-6-8-16(9-7-13)28-19-17(11-15(12-22)21(26)27-3)20(25)24-10-4-5-14(2)18(24)23-19/h4-11H,1-3H3
InChIKeySIABSMSZURQRTG-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.18
Rot. Bonds4

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

methyl 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate (PubChem CID 3851891) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is methyl 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
PubChem CID3851891
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Namemethyl 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1c(Oc2ccc(C)cc2)nc2c(C)cccn2c1=O
InChIInChI=1S/C21H17N3O4/c1-13-6-8-16(9-7-13)28-19-17(11-15(12-22)21(26)27-3)20(25)24-10-4-5-14(2)18(24)23-19/h4-11H,1-3H3
InChIKeySIABSMSZURQRTG-UHFFFAOYSA-N
XLogP3.18
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
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 methyl 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate with MolForge

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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-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 3380416
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-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-(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
(E)-2-cyano-N-(3-ethoxypropyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 6297987
3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 3804459
(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-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 18838487
3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 3944251

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The IUPAC name of methyl 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate (CID 3851891) is methyl 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The canonical SMILES for methyl 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate is COC(=O)C(C#N)=Cc1c(Oc2ccc(C)cc2)nc2c(C)cccn2c1=O.
What is the InChIKey of methyl 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The InChIKey is SIABSMSZURQRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-13-6-8-16(9-7-13)28-19-17(11-15(12-22)21(26)27-3)20(25)24-10-4-5-14(2)18(24)23-19/h4-11H,1-3H3.
What are the key properties of methyl 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
methyl 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate has a molecular weight of 375.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate is sourced from PubChem (CID 3851891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).