2-tert-butyl-N,5-dimethyl-6-phenoxypyrimidin-4-amine

C16H21N3O — CID 80987975

IUPAC2-tert-butyl-N,5-dimethyl-6-phenoxypyrimidin-4-amine
SMILESCNc1nc(C(C)(C)C)nc(Oc2ccccc2)c1C
InChIInChI=1S/C16H21N3O/c1-11-13(17-5)18-15(16(2,3)4)19-14(11)20-12-9-7-6-8-10-12/h6-10H,1-5H3,(H,17,18,19)
InChIKeyABJIPHLJCNFNHN-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.92
Rot. Bonds3

About 2-tert-butyl-N,5-dimethyl-6-phenoxypyrimidin-4-amine

2-tert-butyl-N,5-dimethyl-6-phenoxypyrimidin-4-amine (PubChem CID 80987975) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-tert-butyl-N,5-dimethyl-6-phenoxypyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-N,5-dimethyl-6-phenoxypyrimidin-4-amine
PubChem CID80987975
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-tert-butyl-N,5-dimethyl-6-phenoxypyrimidin-4-amine
SMILESCNc1nc(C(C)(C)C)nc(Oc2ccccc2)c1C
InChIInChI=1S/C16H21N3O/c1-11-13(17-5)18-15(16(2,3)4)19-14(11)20-12-9-7-6-8-10-12/h6-10H,1-5H3,(H,17,18,19)
InChIKeyABJIPHLJCNFNHN-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 2-tert-butyl-N,5-dimethyl-6-phenoxypyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-N,5-dimethyl-6-phenoxypyrimidin-4-amine (CID 80987975) is 2-tert-butyl-N,5-dimethyl-6-phenoxypyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-N,5-dimethyl-6-phenoxypyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-N,5-dimethyl-6-phenoxypyrimidin-4-amine is CNc1nc(C(C)(C)C)nc(Oc2ccccc2)c1C.
What is the InChIKey of 2-tert-butyl-N,5-dimethyl-6-phenoxypyrimidin-4-amine?
The InChIKey is ABJIPHLJCNFNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-11-13(17-5)18-15(16(2,3)4)19-14(11)20-12-9-7-6-8-10-12/h6-10H,1-5H3,(H,17,18,19).
What are the key properties of 2-tert-butyl-N,5-dimethyl-6-phenoxypyrimidin-4-amine?
2-tert-butyl-N,5-dimethyl-6-phenoxypyrimidin-4-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 2-tert-butyl-N,5-dimethyl-6-phenoxypyrimidin-4-amine is sourced from PubChem (CID 80987975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).