6-(3,3-dimethylbutoxy)-2-phenylpyrimidin-4-amine

C16H21N3O — CID 115915949

IUPAC6-(3,3-dimethylbutoxy)-2-phenylpyrimidin-4-amine
SMILESCC(C)(C)CCOc1cc(N)nc(-c2ccccc2)n1
InChIInChI=1S/C16H21N3O/c1-16(2,3)9-10-20-14-11-13(17)18-15(19-14)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H2,17,18,19)
InChIKeyPMSXANQVYHABIQ-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.54
Rot. Bonds4

About 6-(3,3-dimethylbutoxy)-2-phenylpyrimidin-4-amine

6-(3,3-dimethylbutoxy)-2-phenylpyrimidin-4-amine (PubChem CID 115915949) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 6-(3,3-dimethylbutoxy)-2-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,3-dimethylbutoxy)-2-phenylpyrimidin-4-amine
PubChem CID115915949
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name6-(3,3-dimethylbutoxy)-2-phenylpyrimidin-4-amine
SMILESCC(C)(C)CCOc1cc(N)nc(-c2ccccc2)n1
InChIInChI=1S/C16H21N3O/c1-16(2,3)9-10-20-14-11-13(17)18-15(19-14)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H2,17,18,19)
InChIKeyPMSXANQVYHABIQ-UHFFFAOYSA-N
XLogP3.54
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylbutoxy)-2-phenylpyrimidin-4-amine?
The IUPAC name of 6-(3,3-dimethylbutoxy)-2-phenylpyrimidin-4-amine (CID 115915949) is 6-(3,3-dimethylbutoxy)-2-phenylpyrimidin-4-amine.
What is the SMILES notation for 6-(3,3-dimethylbutoxy)-2-phenylpyrimidin-4-amine?
The canonical SMILES for 6-(3,3-dimethylbutoxy)-2-phenylpyrimidin-4-amine is CC(C)(C)CCOc1cc(N)nc(-c2ccccc2)n1.
What is the InChIKey of 6-(3,3-dimethylbutoxy)-2-phenylpyrimidin-4-amine?
The InChIKey is PMSXANQVYHABIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-16(2,3)9-10-20-14-11-13(17)18-15(19-14)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H2,17,18,19).
What are the key properties of 6-(3,3-dimethylbutoxy)-2-phenylpyrimidin-4-amine?
6-(3,3-dimethylbutoxy)-2-phenylpyrimidin-4-amine has a molecular weight of 271.36 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethylbutoxy)-2-phenylpyrimidin-4-amine is sourced from PubChem (CID 115915949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).