2-[5-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]acetonitrile

C12H18N4 — CID 68697598

IUPAC2-[5-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]acetonitrile
SMILESCCCC(C)Nc1ncc(C)c(CC#N)n1
InChIInChI=1S/C12H18N4/c1-4-5-10(3)15-12-14-8-9(2)11(16-12)6-7-13/h8,10H,4-6H2,1-3H3,(H,14,15,16)
InChIKeyOORKFVVGYGBUOE-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.45
Rot. Bonds5

About 2-[5-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]acetonitrile

2-[5-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]acetonitrile (PubChem CID 68697598) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[5-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]acetonitrile
PubChem CID68697598
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name2-[5-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]acetonitrile
SMILESCCCC(C)Nc1ncc(C)c(CC#N)n1
InChIInChI=1S/C12H18N4/c1-4-5-10(3)15-12-14-8-9(2)11(16-12)6-7-13/h8,10H,4-6H2,1-3H3,(H,14,15,16)
InChIKeyOORKFVVGYGBUOE-UHFFFAOYSA-N
XLogP2.45
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-[5-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]acetonitrile (CID 68697598) is 2-[5-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[5-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-[5-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]acetonitrile is CCCC(C)Nc1ncc(C)c(CC#N)n1.
What is the InChIKey of 2-[5-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]acetonitrile?
The InChIKey is OORKFVVGYGBUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-4-5-10(3)15-12-14-8-9(2)11(16-12)6-7-13/h8,10H,4-6H2,1-3H3,(H,14,15,16).
What are the key properties of 2-[5-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]acetonitrile?
2-[5-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]acetonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 68697598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).