4-(4-butan-2-ylphenyl)-6-methylpyrimidine-2-carbonitrile

C16H17N3 — CID 116894881

IUPAC4-(4-butan-2-ylphenyl)-6-methylpyrimidine-2-carbonitrile
SMILESCCC(C)c1ccc(-c2cc(C)nc(C#N)n2)cc1
InChIInChI=1S/C16H17N3/c1-4-11(2)13-5-7-14(8-6-13)15-9-12(3)18-16(10-17)19-15/h5-9,11H,4H2,1-3H3
InChIKeyOANYUGWFVRULCV-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.84
Rot. Bonds3

About 4-(4-butan-2-ylphenyl)-6-methylpyrimidine-2-carbonitrile

4-(4-butan-2-ylphenyl)-6-methylpyrimidine-2-carbonitrile (PubChem CID 116894881) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(4-butan-2-ylphenyl)-6-methylpyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(4-butan-2-ylphenyl)-6-methylpyrimidine-2-carbonitrile
PubChem CID116894881
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name4-(4-butan-2-ylphenyl)-6-methylpyrimidine-2-carbonitrile
SMILESCCC(C)c1ccc(-c2cc(C)nc(C#N)n2)cc1
InChIInChI=1S/C16H17N3/c1-4-11(2)13-5-7-14(8-6-13)15-9-12(3)18-16(10-17)19-15/h5-9,11H,4H2,1-3H3
InChIKeyOANYUGWFVRULCV-UHFFFAOYSA-N
XLogP3.84
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylphenyl)-6-methylpyrimidine-2-carbonitrile?
The IUPAC name of 4-(4-butan-2-ylphenyl)-6-methylpyrimidine-2-carbonitrile (CID 116894881) is 4-(4-butan-2-ylphenyl)-6-methylpyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(4-butan-2-ylphenyl)-6-methylpyrimidine-2-carbonitrile?
The canonical SMILES for 4-(4-butan-2-ylphenyl)-6-methylpyrimidine-2-carbonitrile is CCC(C)c1ccc(-c2cc(C)nc(C#N)n2)cc1.
What is the InChIKey of 4-(4-butan-2-ylphenyl)-6-methylpyrimidine-2-carbonitrile?
The InChIKey is OANYUGWFVRULCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-4-11(2)13-5-7-14(8-6-13)15-9-12(3)18-16(10-17)19-15/h5-9,11H,4H2,1-3H3.
What are the key properties of 4-(4-butan-2-ylphenyl)-6-methylpyrimidine-2-carbonitrile?
4-(4-butan-2-ylphenyl)-6-methylpyrimidine-2-carbonitrile has a molecular weight of 251.33 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylphenyl)-6-methylpyrimidine-2-carbonitrile is sourced from PubChem (CID 116894881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).