4-(2-methylpropyl)-2-phenylpyrimidine-5-carbonitrile

C15H15N3 — CID 46845791

IUPAC4-(2-methylpropyl)-2-phenylpyrimidine-5-carbonitrile
SMILESCC(C)Cc1nc(-c2ccccc2)ncc1C#N
InChIInChI=1S/C15H15N3/c1-11(2)8-14-13(9-16)10-17-15(18-14)12-6-4-3-5-7-12/h3-7,10-11H,8H2,1-2H3
InChIKeyDNUWBVYTRDOFIR-UHFFFAOYSA-N
MW237.31 g/mol
LogP3.21
Rot. Bonds3

About 4-(2-methylpropyl)-2-phenylpyrimidine-5-carbonitrile

4-(2-methylpropyl)-2-phenylpyrimidine-5-carbonitrile (PubChem CID 46845791) has the molecular formula C15H15N3 and a molecular weight of 237.31 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-phenylpyrimidine-5-carbonitrile
PubChem CID46845791
Molecular FormulaC15H15N3
Molecular Weight237.31 g/mol
Exact Mass237.13
IUPAC Name4-(2-methylpropyl)-2-phenylpyrimidine-5-carbonitrile
SMILESCC(C)Cc1nc(-c2ccccc2)ncc1C#N
InChIInChI=1S/C15H15N3/c1-11(2)8-14-13(9-16)10-17-15(18-14)12-6-4-3-5-7-12/h3-7,10-11H,8H2,1-2H3
InChIKeyDNUWBVYTRDOFIR-UHFFFAOYSA-N
XLogP3.21
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(2-methylpropyl)-2-phenylpyrimidine-5-carbonitrile (CID 46845791) is 4-(2-methylpropyl)-2-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2-methylpropyl)-2-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2-methylpropyl)-2-phenylpyrimidine-5-carbonitrile is CC(C)Cc1nc(-c2ccccc2)ncc1C#N.
What is the InChIKey of 4-(2-methylpropyl)-2-phenylpyrimidine-5-carbonitrile?
The InChIKey is DNUWBVYTRDOFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3/c1-11(2)8-14-13(9-16)10-17-15(18-14)12-6-4-3-5-7-12/h3-7,10-11H,8H2,1-2H3.
What are the key properties of 4-(2-methylpropyl)-2-phenylpyrimidine-5-carbonitrile?
4-(2-methylpropyl)-2-phenylpyrimidine-5-carbonitrile has a molecular weight of 237.31 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 46845791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).