3-[4-[furan-2-ylmethyl(methyl)amino]pyrimidin-2-yl]benzonitrile

C17H14N4O — CID 3235453

IUPAC3-[4-[furan-2-ylmethyl(methyl)amino]pyrimidin-2-yl]benzonitrile
SMILESCN(Cc1ccco1)c1ccnc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C17H14N4O/c1-21(12-15-6-3-9-22-15)16-7-8-19-17(20-16)14-5-2-4-13(10-14)11-18/h2-10H,12H2,1H3
InChIKeyKALNMHBOQKHFFS-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.24
Rot. Bonds4

About 3-[4-[furan-2-ylmethyl(methyl)amino]pyrimidin-2-yl]benzonitrile

3-[4-[furan-2-ylmethyl(methyl)amino]pyrimidin-2-yl]benzonitrile (PubChem CID 3235453) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 3-[4-[furan-2-ylmethyl(methyl)amino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[furan-2-ylmethyl(methyl)amino]pyrimidin-2-yl]benzonitrile
PubChem CID3235453
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name3-[4-[furan-2-ylmethyl(methyl)amino]pyrimidin-2-yl]benzonitrile
SMILESCN(Cc1ccco1)c1ccnc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C17H14N4O/c1-21(12-15-6-3-9-22-15)16-7-8-19-17(20-16)14-5-2-4-13(10-14)11-18/h2-10H,12H2,1H3
InChIKeyKALNMHBOQKHFFS-UHFFFAOYSA-N
XLogP3.24
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-[furan-2-ylmethyl(methyl)amino]pyrimidin-2-yl]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[furan-2-ylmethyl(methyl)amino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[4-[furan-2-ylmethyl(methyl)amino]pyrimidin-2-yl]benzonitrile (CID 3235453) is 3-[4-[furan-2-ylmethyl(methyl)amino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-[furan-2-ylmethyl(methyl)amino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-[furan-2-ylmethyl(methyl)amino]pyrimidin-2-yl]benzonitrile is CN(Cc1ccco1)c1ccnc(-c2cccc(C#N)c2)n1.
What is the InChIKey of 3-[4-[furan-2-ylmethyl(methyl)amino]pyrimidin-2-yl]benzonitrile?
The InChIKey is KALNMHBOQKHFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c1-21(12-15-6-3-9-22-15)16-7-8-19-17(20-16)14-5-2-4-13(10-14)11-18/h2-10H,12H2,1H3.
What are the key properties of 3-[4-[furan-2-ylmethyl(methyl)amino]pyrimidin-2-yl]benzonitrile?
3-[4-[furan-2-ylmethyl(methyl)amino]pyrimidin-2-yl]benzonitrile has a molecular weight of 290.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[furan-2-ylmethyl(methyl)amino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 3235453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).