2-[[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile

C19H11ClN4O2 — CID 2000475

IUPAC2-[[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile
SMILESCc1cc(Oc2nc3ccccn3c(=O)c2C=C(C#N)C#N)ccc1Cl
InChIInChI=1S/C19H11ClN4O2/c1-12-8-14(5-6-16(12)20)26-18-15(9-13(10-21)11-22)19(25)24-7-3-2-4-17(24)23-18/h2-9H,1H3
InChIKeyCLWAMGKZMREVEY-UHFFFAOYSA-N
MW362.78 g/mol
LogP3.88
Rot. Bonds3

About 2-[[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile

2-[[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile (PubChem CID 2000475) has the molecular formula C19H11ClN4O2 and a molecular weight of 362.78 g/mol. Its IUPAC name is 2-[[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile
PubChem CID2000475
Molecular FormulaC19H11ClN4O2
Molecular Weight362.78 g/mol
Exact Mass362.06
IUPAC Name2-[[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile
SMILESCc1cc(Oc2nc3ccccn3c(=O)c2C=C(C#N)C#N)ccc1Cl
InChIInChI=1S/C19H11ClN4O2/c1-12-8-14(5-6-16(12)20)26-18-15(9-13(10-21)11-22)19(25)24-7-3-2-4-17(24)23-18/h2-9H,1H3
InChIKeyCLWAMGKZMREVEY-UHFFFAOYSA-N
XLogP3.88
TPSA91.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.78
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile
CID 3704634
3-[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 3976179
(Z)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide
CID 2010831
(Z)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 5420765
3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 3280124
2-(benzenesulfonyl)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 5132670
2-(4-chlorophenyl)sulfonyl-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 2950236
(Z)-2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 2033184
2-cyano-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
CID 3874486
(Z)-2-cyano-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 18838305
3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 3578003
(Z)-N-(2-chlorophenyl)-2-cyano-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
CID 18838231

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile (CID 2000475) is 2-[[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile is Cc1cc(Oc2nc3ccccn3c(=O)c2C=C(C#N)C#N)ccc1Cl.
What is the InChIKey of 2-[[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile?
The InChIKey is CLWAMGKZMREVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClN4O2/c1-12-8-14(5-6-16(12)20)26-18-15(9-13(10-21)11-22)19(25)24-7-3-2-4-17(24)23-18/h2-9H,1H3.
What are the key properties of 2-[[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile?
2-[[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile has a molecular weight of 362.78 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile is sourced from PubChem (CID 2000475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).