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

C14H17N3O — CID 604596

IUPAC2-(4-butoxyphenyl)pyrimidin-5-amine
SMILESCCCCOc1ccc(-c2ncc(N)cn2)cc1
InChIInChI=1S/C14H17N3O/c1-2-3-8-18-13-6-4-11(5-7-13)14-16-9-12(15)10-17-14/h4-7,9-10H,2-3,8,15H2,1H3
InChIKeyPJQIFQDOFGVNDV-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.90
Rot. Bonds5

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

2-(4-butoxyphenyl)pyrimidin-5-amine (PubChem CID 604596) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)pyrimidin-5-amine.

Molecular Properties

Compound Name2-(4-butoxyphenyl)pyrimidin-5-amine
PubChem CID604596
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name2-(4-butoxyphenyl)pyrimidin-5-amine
SMILESCCCCOc1ccc(-c2ncc(N)cn2)cc1
InChIInChI=1S/C14H17N3O/c1-2-3-8-18-13-6-4-11(5-7-13)14-16-9-12(15)10-17-14/h4-7,9-10H,2-3,8,15H2,1H3
InChIKeyPJQIFQDOFGVNDV-UHFFFAOYSA-N
XLogP2.90
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butoxyphenyl)pyrimidin-5-amine?
The IUPAC name of 2-(4-butoxyphenyl)pyrimidin-5-amine (CID 604596) is 2-(4-butoxyphenyl)pyrimidin-5-amine.
What is the SMILES notation for 2-(4-butoxyphenyl)pyrimidin-5-amine?
The canonical SMILES for 2-(4-butoxyphenyl)pyrimidin-5-amine is CCCCOc1ccc(-c2ncc(N)cn2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)pyrimidin-5-amine?
The InChIKey is PJQIFQDOFGVNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-2-3-8-18-13-6-4-11(5-7-13)14-16-9-12(15)10-17-14/h4-7,9-10H,2-3,8,15H2,1H3.
What are the key properties of 2-(4-butoxyphenyl)pyrimidin-5-amine?
2-(4-butoxyphenyl)pyrimidin-5-amine has a molecular weight of 243.31 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)pyrimidin-5-amine is sourced from PubChem (CID 604596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).