3-(N-[6-(propylamino)pyrimidin-4-yl]anilino)propanenitrile

C16H19N5 — CID 80729532

IUPAC3-(N-[6-(propylamino)pyrimidin-4-yl]anilino)propanenitrile
SMILESCCCNc1cc(N(CCC#N)c2ccccc2)ncn1
InChIInChI=1S/C16H19N5/c1-2-10-18-15-12-16(20-13-19-15)21(11-6-9-17)14-7-4-3-5-8-14/h3-5,7-8,12-13H,2,6,10-11H2,1H3,(H,18,19,20)
InChIKeyFYCNBFZEHNUFQV-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.35
Rot. Bonds7

About 3-(N-[6-(propylamino)pyrimidin-4-yl]anilino)propanenitrile

3-(N-[6-(propylamino)pyrimidin-4-yl]anilino)propanenitrile (PubChem CID 80729532) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-(N-[6-(propylamino)pyrimidin-4-yl]anilino)propanenitrile.

Molecular Properties

Compound Name3-(N-[6-(propylamino)pyrimidin-4-yl]anilino)propanenitrile
PubChem CID80729532
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name3-(N-[6-(propylamino)pyrimidin-4-yl]anilino)propanenitrile
SMILESCCCNc1cc(N(CCC#N)c2ccccc2)ncn1
InChIInChI=1S/C16H19N5/c1-2-10-18-15-12-16(20-13-19-15)21(11-6-9-17)14-7-4-3-5-8-14/h3-5,7-8,12-13H,2,6,10-11H2,1H3,(H,18,19,20)
InChIKeyFYCNBFZEHNUFQV-UHFFFAOYSA-N
XLogP3.35
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(N-[6-(propylamino)pyrimidin-4-yl]anilino)propanenitrile?
The IUPAC name of 3-(N-[6-(propylamino)pyrimidin-4-yl]anilino)propanenitrile (CID 80729532) is 3-(N-[6-(propylamino)pyrimidin-4-yl]anilino)propanenitrile.
What is the SMILES notation for 3-(N-[6-(propylamino)pyrimidin-4-yl]anilino)propanenitrile?
The canonical SMILES for 3-(N-[6-(propylamino)pyrimidin-4-yl]anilino)propanenitrile is CCCNc1cc(N(CCC#N)c2ccccc2)ncn1.
What is the InChIKey of 3-(N-[6-(propylamino)pyrimidin-4-yl]anilino)propanenitrile?
The InChIKey is FYCNBFZEHNUFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-2-10-18-15-12-16(20-13-19-15)21(11-6-9-17)14-7-4-3-5-8-14/h3-5,7-8,12-13H,2,6,10-11H2,1H3,(H,18,19,20).
What are the key properties of 3-(N-[6-(propylamino)pyrimidin-4-yl]anilino)propanenitrile?
3-(N-[6-(propylamino)pyrimidin-4-yl]anilino)propanenitrile has a molecular weight of 281.36 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[6-(propylamino)pyrimidin-4-yl]anilino)propanenitrile is sourced from PubChem (CID 80729532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).