4-(4-butoxyphenyl)pyrimidine

C14H16N2O — CID 11264664

IUPAC4-(4-butoxyphenyl)pyrimidine
SMILESCCCCOc1ccc(-c2ccncn2)cc1
InChIInChI=1S/C14H16N2O/c1-2-3-10-17-13-6-4-12(5-7-13)14-8-9-15-11-16-14/h4-9,11H,2-3,10H2,1H3
InChIKeyRWCVRTQNDKYRGG-UHFFFAOYSA-N
MW228.30 g/mol
LogP3.32
Rot. Bonds5

About 4-(4-butoxyphenyl)pyrimidine

4-(4-butoxyphenyl)pyrimidine (PubChem CID 11264664) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-butoxyphenyl)pyrimidine
PubChem CID11264664
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name4-(4-butoxyphenyl)pyrimidine
SMILESCCCCOc1ccc(-c2ccncn2)cc1
InChIInChI=1S/C14H16N2O/c1-2-3-10-17-13-6-4-12(5-7-13)14-8-9-15-11-16-14/h4-9,11H,2-3,10H2,1H3
InChIKeyRWCVRTQNDKYRGG-UHFFFAOYSA-N
XLogP3.32
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
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 4-(4-butoxyphenyl)pyrimidine?
The IUPAC name of 4-(4-butoxyphenyl)pyrimidine (CID 11264664) is 4-(4-butoxyphenyl)pyrimidine.
What is the SMILES notation for 4-(4-butoxyphenyl)pyrimidine?
The canonical SMILES for 4-(4-butoxyphenyl)pyrimidine is CCCCOc1ccc(-c2ccncn2)cc1.
What is the InChIKey of 4-(4-butoxyphenyl)pyrimidine?
The InChIKey is RWCVRTQNDKYRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-2-3-10-17-13-6-4-12(5-7-13)14-8-9-15-11-16-14/h4-9,11H,2-3,10H2,1H3.
What are the key properties of 4-(4-butoxyphenyl)pyrimidine?
4-(4-butoxyphenyl)pyrimidine has a molecular weight of 228.30 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxyphenyl)pyrimidine is sourced from PubChem (CID 11264664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).