2-tert-butyl-4-N-(5-fluoro-2-methylphenyl)-6-N-methylpyrimidine-4,6-diamine

C16H21FN4 — CID 80955594

IUPAC2-tert-butyl-4-N-(5-fluoro-2-methylphenyl)-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1cc(Nc2cc(F)ccc2C)nc(C(C)(C)C)n1
InChIInChI=1S/C16H21FN4/c1-10-6-7-11(17)8-12(10)19-14-9-13(18-5)20-15(21-14)16(2,3)4/h6-9H,1-5H3,(H2,18,19,20,21)
InChIKeyJEOGWYFARDROOI-UHFFFAOYSA-N
MW288.37 g/mol
LogP4.01
Rot. Bonds3

About 2-tert-butyl-4-N-(5-fluoro-2-methylphenyl)-6-N-methylpyrimidine-4,6-diamine

2-tert-butyl-4-N-(5-fluoro-2-methylphenyl)-6-N-methylpyrimidine-4,6-diamine (PubChem CID 80955594) has the molecular formula C16H21FN4 and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-tert-butyl-4-N-(5-fluoro-2-methylphenyl)-6-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-tert-butyl-4-N-(5-fluoro-2-methylphenyl)-6-N-methylpyrimidine-4,6-diamine
PubChem CID80955594
Molecular FormulaC16H21FN4
Molecular Weight288.37 g/mol
Exact Mass288.18
IUPAC Name2-tert-butyl-4-N-(5-fluoro-2-methylphenyl)-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1cc(Nc2cc(F)ccc2C)nc(C(C)(C)C)n1
InChIInChI=1S/C16H21FN4/c1-10-6-7-11(17)8-12(10)19-14-9-13(18-5)20-15(21-14)16(2,3)4/h6-9H,1-5H3,(H2,18,19,20,21)
InChIKeyJEOGWYFARDROOI-UHFFFAOYSA-N
XLogP4.01
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-N-(5-fluoro-2-methylphenyl)-6-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 2-tert-butyl-4-N-(5-fluoro-2-methylphenyl)-6-N-methylpyrimidine-4,6-diamine (CID 80955594) is 2-tert-butyl-4-N-(5-fluoro-2-methylphenyl)-6-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-tert-butyl-4-N-(5-fluoro-2-methylphenyl)-6-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 2-tert-butyl-4-N-(5-fluoro-2-methylphenyl)-6-N-methylpyrimidine-4,6-diamine is CNc1cc(Nc2cc(F)ccc2C)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-N-(5-fluoro-2-methylphenyl)-6-N-methylpyrimidine-4,6-diamine?
The InChIKey is JEOGWYFARDROOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4/c1-10-6-7-11(17)8-12(10)19-14-9-13(18-5)20-15(21-14)16(2,3)4/h6-9H,1-5H3,(H2,18,19,20,21).
What are the key properties of 2-tert-butyl-4-N-(5-fluoro-2-methylphenyl)-6-N-methylpyrimidine-4,6-diamine?
2-tert-butyl-4-N-(5-fluoro-2-methylphenyl)-6-N-methylpyrimidine-4,6-diamine has a molecular weight of 288.37 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-N-(5-fluoro-2-methylphenyl)-6-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 80955594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).