4-(4-pyrimidin-5-ylphenyl)butan-2-amine

C14H17N3 — CID 82542215

IUPAC4-(4-pyrimidin-5-ylphenyl)butan-2-amine
SMILESCC(N)CCc1ccc(-c2cncnc2)cc1
InChIInChI=1S/C14H17N3/c1-11(15)2-3-12-4-6-13(7-5-12)14-8-16-10-17-9-14/h4-11H,2-3,15H2,1H3
InChIKeyWHWGPVSQLFQHHT-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.42
Rot. Bonds4

About 4-(4-pyrimidin-5-ylphenyl)butan-2-amine

4-(4-pyrimidin-5-ylphenyl)butan-2-amine (PubChem CID 82542215) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 4-(4-pyrimidin-5-ylphenyl)butan-2-amine.

Molecular Properties

Compound Name4-(4-pyrimidin-5-ylphenyl)butan-2-amine
PubChem CID82542215
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name4-(4-pyrimidin-5-ylphenyl)butan-2-amine
SMILESCC(N)CCc1ccc(-c2cncnc2)cc1
InChIInChI=1S/C14H17N3/c1-11(15)2-3-12-4-6-13(7-5-12)14-8-16-10-17-9-14/h4-11H,2-3,15H2,1H3
InChIKeyWHWGPVSQLFQHHT-UHFFFAOYSA-N
XLogP2.42
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-pyrimidin-5-ylphenyl)butan-2-amine?
The IUPAC name of 4-(4-pyrimidin-5-ylphenyl)butan-2-amine (CID 82542215) is 4-(4-pyrimidin-5-ylphenyl)butan-2-amine.
What is the SMILES notation for 4-(4-pyrimidin-5-ylphenyl)butan-2-amine?
The canonical SMILES for 4-(4-pyrimidin-5-ylphenyl)butan-2-amine is CC(N)CCc1ccc(-c2cncnc2)cc1.
What is the InChIKey of 4-(4-pyrimidin-5-ylphenyl)butan-2-amine?
The InChIKey is WHWGPVSQLFQHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-11(15)2-3-12-4-6-13(7-5-12)14-8-16-10-17-9-14/h4-11H,2-3,15H2,1H3.
What are the key properties of 4-(4-pyrimidin-5-ylphenyl)butan-2-amine?
4-(4-pyrimidin-5-ylphenyl)butan-2-amine has a molecular weight of 227.31 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyrimidin-5-ylphenyl)butan-2-amine is sourced from PubChem (CID 82542215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).