5-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]pyrimidin-4-amine

C17H22BrN3 — CID 66302022

IUPAC5-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]pyrimidin-4-amine
SMILESCc1cc(C(C)(C)C)cc(C)c1Cc1ncc(Br)c(N)n1
InChIInChI=1S/C17H22BrN3/c1-10-6-12(17(3,4)5)7-11(2)13(10)8-15-20-9-14(18)16(19)21-15/h6-7,9H,8H2,1-5H3,(H2,19,20,21)
InChIKeyGXNWRVQZCMADDC-UHFFFAOYSA-N
MW348.29 g/mol
LogP4.33
Rot. Bonds2

About 5-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]pyrimidin-4-amine

5-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]pyrimidin-4-amine (PubChem CID 66302022) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is 5-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]pyrimidin-4-amine
PubChem CID66302022
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC Name5-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]pyrimidin-4-amine
SMILESCc1cc(C(C)(C)C)cc(C)c1Cc1ncc(Br)c(N)n1
InChIInChI=1S/C17H22BrN3/c1-10-6-12(17(3,4)5)7-11(2)13(10)8-15-20-9-14(18)16(19)21-15/h6-7,9H,8H2,1-5H3,(H2,19,20,21)
InChIKeyGXNWRVQZCMADDC-UHFFFAOYSA-N
XLogP4.33
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]pyrimidin-4-amine (CID 66302022) is 5-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]pyrimidin-4-amine is Cc1cc(C(C)(C)C)cc(C)c1Cc1ncc(Br)c(N)n1.
What is the InChIKey of 5-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]pyrimidin-4-amine?
The InChIKey is GXNWRVQZCMADDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c1-10-6-12(17(3,4)5)7-11(2)13(10)8-15-20-9-14(18)16(19)21-15/h6-7,9H,8H2,1-5H3,(H2,19,20,21).
What are the key properties of 5-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]pyrimidin-4-amine?
5-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]pyrimidin-4-amine has a molecular weight of 348.29 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 66302022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).