2-(2-methyl-4-propan-2-ylpyrimidin-5-yl)acetonitrile

C10H13N3 — CID 84766967

IUPAC2-(2-methyl-4-propan-2-ylpyrimidin-5-yl)acetonitrile
SMILESCc1ncc(CC#N)c(C(C)C)n1
InChIInChI=1S/C10H13N3/c1-7(2)10-9(4-5-11)6-12-8(3)13-10/h6-7H,4H2,1-3H3
InChIKeyGUPDXPIUNDHGHI-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.97
Rot. Bonds2

About 2-(2-methyl-4-propan-2-ylpyrimidin-5-yl)acetonitrile

2-(2-methyl-4-propan-2-ylpyrimidin-5-yl)acetonitrile (PubChem CID 84766967) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-(2-methyl-4-propan-2-ylpyrimidin-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-methyl-4-propan-2-ylpyrimidin-5-yl)acetonitrile
PubChem CID84766967
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name2-(2-methyl-4-propan-2-ylpyrimidin-5-yl)acetonitrile
SMILESCc1ncc(CC#N)c(C(C)C)n1
InChIInChI=1S/C10H13N3/c1-7(2)10-9(4-5-11)6-12-8(3)13-10/h6-7H,4H2,1-3H3
InChIKeyGUPDXPIUNDHGHI-UHFFFAOYSA-N
XLogP1.97
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-propan-2-ylpyrimidin-5-yl)acetonitrile?
The IUPAC name of 2-(2-methyl-4-propan-2-ylpyrimidin-5-yl)acetonitrile (CID 84766967) is 2-(2-methyl-4-propan-2-ylpyrimidin-5-yl)acetonitrile.
What is the SMILES notation for 2-(2-methyl-4-propan-2-ylpyrimidin-5-yl)acetonitrile?
The canonical SMILES for 2-(2-methyl-4-propan-2-ylpyrimidin-5-yl)acetonitrile is Cc1ncc(CC#N)c(C(C)C)n1.
What is the InChIKey of 2-(2-methyl-4-propan-2-ylpyrimidin-5-yl)acetonitrile?
The InChIKey is GUPDXPIUNDHGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c1-7(2)10-9(4-5-11)6-12-8(3)13-10/h6-7H,4H2,1-3H3.
What are the key properties of 2-(2-methyl-4-propan-2-ylpyrimidin-5-yl)acetonitrile?
2-(2-methyl-4-propan-2-ylpyrimidin-5-yl)acetonitrile has a molecular weight of 175.23 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-propan-2-ylpyrimidin-5-yl)acetonitrile is sourced from PubChem (CID 84766967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).