4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine-5-carbonitrile

C13H8ClN3O — CID 116865195

IUPAC4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(-c2ccc3c(c2)CCO3)nc1Cl
InChIInChI=1S/C13H8ClN3O/c14-12-10(6-15)7-16-13(17-12)9-1-2-11-8(5-9)3-4-18-11/h1-2,5,7H,3-4H2
InChIKeyADJQLZOZAKFNGT-UHFFFAOYSA-N
MW257.68 g/mol
LogP2.60
Rot. Bonds1

About 4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine-5-carbonitrile

4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine-5-carbonitrile (PubChem CID 116865195) has the molecular formula C13H8ClN3O and a molecular weight of 257.68 g/mol. Its IUPAC name is 4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine-5-carbonitrile
PubChem CID116865195
Molecular FormulaC13H8ClN3O
Molecular Weight257.68 g/mol
Exact Mass257.04
IUPAC Name4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(-c2ccc3c(c2)CCO3)nc1Cl
InChIInChI=1S/C13H8ClN3O/c14-12-10(6-15)7-16-13(17-12)9-1-2-11-8(5-9)3-4-18-11/h1-2,5,7H,3-4H2
InChIKeyADJQLZOZAKFNGT-UHFFFAOYSA-N
XLogP2.60
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine-5-carbonitrile
CID 116865157
2-(2,3-dihydro-1-benzofuran-5-yl)-5-hydroxypyridine-4-carbonitrile
CID 116864630
4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-5-iodo-6-methylpyrimidine
CID 66311652
4,6-dichloro-2-(2,3-dihydro-1-benzofuran-5-yl)-5-propylpyrimidine
CID 63613502
4-chloro-6-(2,3-dihydro-1-benzofuran-5-yl)-1,3,5-triazin-2-amine
CID 83241683
4-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine
CID 105371530
2-(2,3-dihydro-1-benzofuran-5-yl)-7-methylpurine
CID 157018415
7-bromo-4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)quinazoline
CID 114590488
5-bromo-4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-6-propylpyrimidine
CID 66313992
1-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)phthalazine
CID 28902016
4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonitrile
CID 116859092
4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-6-ethylpyrimidine
CID 43804064

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine-5-carbonitrile (CID 116865195) is 4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine-5-carbonitrile is N#Cc1cnc(-c2ccc3c(c2)CCO3)nc1Cl.
What is the InChIKey of 4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine-5-carbonitrile?
The InChIKey is ADJQLZOZAKFNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O/c14-12-10(6-15)7-16-13(17-12)9-1-2-11-8(5-9)3-4-18-11/h1-2,5,7H,3-4H2.
What are the key properties of 4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine-5-carbonitrile?
4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine-5-carbonitrile has a molecular weight of 257.68 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 116865195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).