3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanenitrile

C12H18N4 — CID 116977973

IUPAC3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanenitrile
SMILESCC(C)Cc1cnc(N(C)CCC#N)nc1
InChIInChI=1S/C12H18N4/c1-10(2)7-11-8-14-12(15-9-11)16(3)6-4-5-13/h8-10H,4,6-7H2,1-3H3
InChIKeyZTYQUUNVFOAROA-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.02
Rot. Bonds5

About 3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanenitrile

3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanenitrile (PubChem CID 116977973) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanenitrile
PubChem CID116977973
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanenitrile
SMILESCC(C)Cc1cnc(N(C)CCC#N)nc1
InChIInChI=1S/C12H18N4/c1-10(2)7-11-8-14-12(15-9-11)16(3)6-4-5-13/h8-10H,4,6-7H2,1-3H3
InChIKeyZTYQUUNVFOAROA-UHFFFAOYSA-N
XLogP2.02
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanenitrile?
The IUPAC name of 3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanenitrile (CID 116977973) is 3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanenitrile.
What is the SMILES notation for 3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanenitrile?
The canonical SMILES for 3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanenitrile is CC(C)Cc1cnc(N(C)CCC#N)nc1.
What is the InChIKey of 3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanenitrile?
The InChIKey is ZTYQUUNVFOAROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-10(2)7-11-8-14-12(15-9-11)16(3)6-4-5-13/h8-10H,4,6-7H2,1-3H3.
What are the key properties of 3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanenitrile?
3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanenitrile is sourced from PubChem (CID 116977973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).