3-(N-(2-methylpyrimidin-4-yl)anilino)propanenitrile

C14H14N4 — CID 62785654

IUPAC3-(N-(2-methylpyrimidin-4-yl)anilino)propanenitrile
SMILESCc1nccc(N(CCC#N)c2ccccc2)n1
InChIInChI=1S/C14H14N4/c1-12-16-10-8-14(17-12)18(11-5-9-15)13-6-3-2-4-7-13/h2-4,6-8,10H,5,11H2,1H3
InChIKeyDSLCJFJEBPVURJ-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.84
Rot. Bonds4

About 3-(N-(2-methylpyrimidin-4-yl)anilino)propanenitrile

3-(N-(2-methylpyrimidin-4-yl)anilino)propanenitrile (PubChem CID 62785654) has the molecular formula C14H14N4 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-(N-(2-methylpyrimidin-4-yl)anilino)propanenitrile.

Molecular Properties

Compound Name3-(N-(2-methylpyrimidin-4-yl)anilino)propanenitrile
PubChem CID62785654
Molecular FormulaC14H14N4
Molecular Weight238.29 g/mol
Exact Mass238.12
IUPAC Name3-(N-(2-methylpyrimidin-4-yl)anilino)propanenitrile
SMILESCc1nccc(N(CCC#N)c2ccccc2)n1
InChIInChI=1S/C14H14N4/c1-12-16-10-8-14(17-12)18(11-5-9-15)13-6-3-2-4-7-13/h2-4,6-8,10H,5,11H2,1H3
InChIKeyDSLCJFJEBPVURJ-UHFFFAOYSA-N
XLogP2.84
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(N-(2-methylpyrimidin-4-yl)anilino)propanenitrile?
The IUPAC name of 3-(N-(2-methylpyrimidin-4-yl)anilino)propanenitrile (CID 62785654) is 3-(N-(2-methylpyrimidin-4-yl)anilino)propanenitrile.
What is the SMILES notation for 3-(N-(2-methylpyrimidin-4-yl)anilino)propanenitrile?
The canonical SMILES for 3-(N-(2-methylpyrimidin-4-yl)anilino)propanenitrile is Cc1nccc(N(CCC#N)c2ccccc2)n1.
What is the InChIKey of 3-(N-(2-methylpyrimidin-4-yl)anilino)propanenitrile?
The InChIKey is DSLCJFJEBPVURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4/c1-12-16-10-8-14(17-12)18(11-5-9-15)13-6-3-2-4-7-13/h2-4,6-8,10H,5,11H2,1H3.
What are the key properties of 3-(N-(2-methylpyrimidin-4-yl)anilino)propanenitrile?
3-(N-(2-methylpyrimidin-4-yl)anilino)propanenitrile has a molecular weight of 238.29 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(2-methylpyrimidin-4-yl)anilino)propanenitrile is sourced from PubChem (CID 62785654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).