4-N-(5-bromo-2-fluorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine

C15H18BrFN4 — CID 80986442

IUPAC4-N-(5-bromo-2-fluorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine
SMILESCc1c(N)nc(C(C)(C)C)nc1Nc1cc(Br)ccc1F
InChIInChI=1S/C15H18BrFN4/c1-8-12(18)20-14(15(2,3)4)21-13(8)19-11-7-9(16)5-6-10(11)17/h5-7H,1-4H3,(H3,18,19,20,21)
InChIKeyKBKOJLZEOWJFNO-UHFFFAOYSA-N
MW353.24 g/mol
LogP4.31
Rot. Bonds2

About 4-N-(5-bromo-2-fluorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine

4-N-(5-bromo-2-fluorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine (PubChem CID 80986442) has the molecular formula C15H18BrFN4 and a molecular weight of 353.24 g/mol. Its IUPAC name is 4-N-(5-bromo-2-fluorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-bromo-2-fluorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine
PubChem CID80986442
Molecular FormulaC15H18BrFN4
Molecular Weight353.24 g/mol
Exact Mass352.07
IUPAC Name4-N-(5-bromo-2-fluorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine
SMILESCc1c(N)nc(C(C)(C)C)nc1Nc1cc(Br)ccc1F
InChIInChI=1S/C15H18BrFN4/c1-8-12(18)20-14(15(2,3)4)21-13(8)19-11-7-9(16)5-6-10(11)17/h5-7H,1-4H3,(H3,18,19,20,21)
InChIKeyKBKOJLZEOWJFNO-UHFFFAOYSA-N
XLogP4.31
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-bromo-2-fluorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-bromo-2-fluorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine (CID 80986442) is 4-N-(5-bromo-2-fluorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-bromo-2-fluorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-bromo-2-fluorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine is Cc1c(N)nc(C(C)(C)C)nc1Nc1cc(Br)ccc1F.
What is the InChIKey of 4-N-(5-bromo-2-fluorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine?
The InChIKey is KBKOJLZEOWJFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN4/c1-8-12(18)20-14(15(2,3)4)21-13(8)19-11-7-9(16)5-6-10(11)17/h5-7H,1-4H3,(H3,18,19,20,21).
What are the key properties of 4-N-(5-bromo-2-fluorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine?
4-N-(5-bromo-2-fluorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine has a molecular weight of 353.24 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-bromo-2-fluorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 80986442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).