6-(2-bromophenyl)-2-tert-butyl-N-propylpyrimidin-4-amine

C17H22BrN3 — CID 115503703

IUPAC6-(2-bromophenyl)-2-tert-butyl-N-propylpyrimidin-4-amine
SMILESCCCNc1cc(-c2ccccc2Br)nc(C(C)(C)C)n1
InChIInChI=1S/C17H22BrN3/c1-5-10-19-15-11-14(12-8-6-7-9-13(12)18)20-16(21-15)17(2,3)4/h6-9,11H,5,10H2,1-4H3,(H,19,20,21)
InChIKeyRKEABPOFWCDJDQ-UHFFFAOYSA-N
MW348.29 g/mol
LogP5.03
Rot. Bonds4

About 6-(2-bromophenyl)-2-tert-butyl-N-propylpyrimidin-4-amine

6-(2-bromophenyl)-2-tert-butyl-N-propylpyrimidin-4-amine (PubChem CID 115503703) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is 6-(2-bromophenyl)-2-tert-butyl-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-bromophenyl)-2-tert-butyl-N-propylpyrimidin-4-amine
PubChem CID115503703
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC Name6-(2-bromophenyl)-2-tert-butyl-N-propylpyrimidin-4-amine
SMILESCCCNc1cc(-c2ccccc2Br)nc(C(C)(C)C)n1
InChIInChI=1S/C17H22BrN3/c1-5-10-19-15-11-14(12-8-6-7-9-13(12)18)20-16(21-15)17(2,3)4/h6-9,11H,5,10H2,1-4H3,(H,19,20,21)
InChIKeyRKEABPOFWCDJDQ-UHFFFAOYSA-N
XLogP5.03
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.29
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)-2-tert-butyl-N-propylpyrimidin-4-amine?
The IUPAC name of 6-(2-bromophenyl)-2-tert-butyl-N-propylpyrimidin-4-amine (CID 115503703) is 6-(2-bromophenyl)-2-tert-butyl-N-propylpyrimidin-4-amine.
What is the SMILES notation for 6-(2-bromophenyl)-2-tert-butyl-N-propylpyrimidin-4-amine?
The canonical SMILES for 6-(2-bromophenyl)-2-tert-butyl-N-propylpyrimidin-4-amine is CCCNc1cc(-c2ccccc2Br)nc(C(C)(C)C)n1.
What is the InChIKey of 6-(2-bromophenyl)-2-tert-butyl-N-propylpyrimidin-4-amine?
The InChIKey is RKEABPOFWCDJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c1-5-10-19-15-11-14(12-8-6-7-9-13(12)18)20-16(21-15)17(2,3)4/h6-9,11H,5,10H2,1-4H3,(H,19,20,21).
What are the key properties of 6-(2-bromophenyl)-2-tert-butyl-N-propylpyrimidin-4-amine?
6-(2-bromophenyl)-2-tert-butyl-N-propylpyrimidin-4-amine has a molecular weight of 348.29 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromophenyl)-2-tert-butyl-N-propylpyrimidin-4-amine is sourced from PubChem (CID 115503703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).