2-(4-hexylphenyl)pyrimidin-5-amine

C16H21N3 — CID 603661

IUPAC2-(4-hexylphenyl)pyrimidin-5-amine
SMILESCCCCCCc1ccc(-c2ncc(N)cn2)cc1
InChIInChI=1S/C16H21N3/c1-2-3-4-5-6-13-7-9-14(10-8-13)16-18-11-15(17)12-19-16/h7-12H,2-6,17H2,1H3
InChIKeyXSCOPVUZVBHGEY-UHFFFAOYSA-N
MW255.37 g/mol
LogP3.85
Rot. Bonds6

About 2-(4-hexylphenyl)pyrimidin-5-amine

2-(4-hexylphenyl)pyrimidin-5-amine (PubChem CID 603661) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 2-(4-hexylphenyl)pyrimidin-5-amine.

Molecular Properties

Compound Name2-(4-hexylphenyl)pyrimidin-5-amine
PubChem CID603661
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name2-(4-hexylphenyl)pyrimidin-5-amine
SMILESCCCCCCc1ccc(-c2ncc(N)cn2)cc1
InChIInChI=1S/C16H21N3/c1-2-3-4-5-6-13-7-9-14(10-8-13)16-18-11-15(17)12-19-16/h7-12H,2-6,17H2,1H3
InChIKeyXSCOPVUZVBHGEY-UHFFFAOYSA-N
XLogP3.85
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylphenyl)pyrimidin-5-amine?
The IUPAC name of 2-(4-hexylphenyl)pyrimidin-5-amine (CID 603661) is 2-(4-hexylphenyl)pyrimidin-5-amine.
What is the SMILES notation for 2-(4-hexylphenyl)pyrimidin-5-amine?
The canonical SMILES for 2-(4-hexylphenyl)pyrimidin-5-amine is CCCCCCc1ccc(-c2ncc(N)cn2)cc1.
What is the InChIKey of 2-(4-hexylphenyl)pyrimidin-5-amine?
The InChIKey is XSCOPVUZVBHGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-2-3-4-5-6-13-7-9-14(10-8-13)16-18-11-15(17)12-19-16/h7-12H,2-6,17H2,1H3.
What are the key properties of 2-(4-hexylphenyl)pyrimidin-5-amine?
2-(4-hexylphenyl)pyrimidin-5-amine has a molecular weight of 255.37 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylphenyl)pyrimidin-5-amine is sourced from PubChem (CID 603661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).