4-(4-tert-butylphenoxy)-N,5-dimethylpyrimidin-2-amine

C16H21N3O — CID 80864579

IUPAC4-(4-tert-butylphenoxy)-N,5-dimethylpyrimidin-2-amine
SMILESCNc1ncc(C)c(Oc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C16H21N3O/c1-11-10-18-15(17-5)19-14(11)20-13-8-6-12(7-9-13)16(2,3)4/h6-10H,1-5H3,(H,17,18,19)
InChIKeySDWQDKJSRUFMJT-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.92
Rot. Bonds3

About 4-(4-tert-butylphenoxy)-N,5-dimethylpyrimidin-2-amine

4-(4-tert-butylphenoxy)-N,5-dimethylpyrimidin-2-amine (PubChem CID 80864579) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-N,5-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-N,5-dimethylpyrimidin-2-amine
PubChem CID80864579
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-(4-tert-butylphenoxy)-N,5-dimethylpyrimidin-2-amine
SMILESCNc1ncc(C)c(Oc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C16H21N3O/c1-11-10-18-15(17-5)19-14(11)20-13-8-6-12(7-9-13)16(2,3)4/h6-10H,1-5H3,(H,17,18,19)
InChIKeySDWQDKJSRUFMJT-UHFFFAOYSA-N
XLogP3.92
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-N,5-dimethylpyrimidin-2-amine?
The IUPAC name of 4-(4-tert-butylphenoxy)-N,5-dimethylpyrimidin-2-amine (CID 80864579) is 4-(4-tert-butylphenoxy)-N,5-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-N,5-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-(4-tert-butylphenoxy)-N,5-dimethylpyrimidin-2-amine is CNc1ncc(C)c(Oc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-N,5-dimethylpyrimidin-2-amine?
The InChIKey is SDWQDKJSRUFMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-11-10-18-15(17-5)19-14(11)20-13-8-6-12(7-9-13)16(2,3)4/h6-10H,1-5H3,(H,17,18,19).
What are the key properties of 4-(4-tert-butylphenoxy)-N,5-dimethylpyrimidin-2-amine?
4-(4-tert-butylphenoxy)-N,5-dimethylpyrimidin-2-amine has a molecular weight of 271.36 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-N,5-dimethylpyrimidin-2-amine is sourced from PubChem (CID 80864579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).