3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

C25H16ClN5O2 — CID 4729296

IUPAC3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(C(C#N)=Cc2c(Oc3ccccc3Cl)nc3ccccn3c2=O)nc2ccccc21
InChIInChI=1S/C25H16ClN5O2/c1-30-20-10-4-3-9-19(20)28-23(30)16(15-27)14-17-24(33-21-11-5-2-8-18(21)26)29-22-12-6-7-13-31(22)25(17)32/h2-14H,1H3
InChIKeyYJXXCXVUIKKTIP-UHFFFAOYSA-N
MW453.89 g/mol
LogP5.09
Rot. Bonds4

About 3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 4729296) has the molecular formula C25H16ClN5O2 and a molecular weight of 453.89 g/mol. Its IUPAC name is 3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID4729296
Molecular FormulaC25H16ClN5O2
Molecular Weight453.89 g/mol
Exact Mass453.10
IUPAC Name3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(C(C#N)=Cc2c(Oc3ccccc3Cl)nc3ccccn3c2=O)nc2ccccc21
InChIInChI=1S/C25H16ClN5O2/c1-30-20-10-4-3-9-19(20)28-23(30)16(15-27)14-17-24(33-21-11-5-2-8-18(21)26)29-22-12-6-7-13-31(22)25(17)32/h2-14H,1H3
InChIKeyYJXXCXVUIKKTIP-UHFFFAOYSA-N
XLogP5.09
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.89
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 4729296) is 3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is Cn1c(C(C#N)=Cc2c(Oc3ccccc3Cl)nc3ccccn3c2=O)nc2ccccc21.
What is the InChIKey of 3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is YJXXCXVUIKKTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN5O2/c1-30-20-10-4-3-9-19(20)28-23(30)16(15-27)14-17-24(33-21-11-5-2-8-18(21)26)29-22-12-6-7-13-31(22)25(17)32/h2-14H,1H3.
What are the key properties of 3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 453.89 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 4729296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).