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

C19H12N4O2 — CID 3704634

IUPAC2-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile
SMILESCc1cccc(Oc2nc3ccccn3c(=O)c2C=C(C#N)C#N)c1
InChIInChI=1S/C19H12N4O2/c1-13-5-4-6-15(9-13)25-18-16(10-14(11-20)12-21)19(24)23-8-3-2-7-17(23)22-18/h2-10H,1H3
InChIKeyRFVMWENRTAIMOS-UHFFFAOYSA-N
MW328.33 g/mol
LogP3.23
Rot. Bonds3

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

2-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile (PubChem CID 3704634) has the molecular formula C19H12N4O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 2-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile
PubChem CID3704634
Molecular FormulaC19H12N4O2
Molecular Weight328.33 g/mol
Exact Mass328.10
IUPAC Name2-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile
SMILESCc1cccc(Oc2nc3ccccn3c(=O)c2C=C(C#N)C#N)c1
InChIInChI=1S/C19H12N4O2/c1-13-5-4-6-15(9-13)25-18-16(10-14(11-20)12-21)19(24)23-8-3-2-7-17(23)22-18/h2-10H,1H3
InChIKeyRFVMWENRTAIMOS-UHFFFAOYSA-N
XLogP3.23
TPSA91.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.23
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

(Z)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 5420765
2-[[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile
CID 2000475
(Z)-2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 2033184
2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 4014916
2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3449971
(Z)-2-cyano-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 18838565
2-(3-methylphenoxy)imidazo[1,2-a]pyridine-3-carbaldehyde
CID 43478005
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
2-cyano-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-ethylprop-2-enamide
CID 3801121
(Z)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide
CID 2010831
2-cyano-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 3364212

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile (CID 3704634) is 2-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile is Cc1cccc(Oc2nc3ccccn3c(=O)c2C=C(C#N)C#N)c1.
What is the InChIKey of 2-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile?
The InChIKey is RFVMWENRTAIMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O2/c1-13-5-4-6-15(9-13)25-18-16(10-14(11-20)12-21)19(24)23-8-3-2-7-17(23)22-18/h2-10H,1H3.
What are the key properties of 2-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile?
2-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile has a molecular weight of 328.33 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile is sourced from PubChem (CID 3704634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).