6-bromo-2-tert-butyl-N-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-amine

C15H20BrN3S — CID 106014151

IUPAC6-bromo-2-tert-butyl-N-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-amine
SMILESCCc1ccc(CNc2cc(Br)nc(C(C)(C)C)n2)s1
InChIInChI=1S/C15H20BrN3S/c1-5-10-6-7-11(20-10)9-17-13-8-12(16)18-14(19-13)15(2,3)4/h6-8H,5,9H2,1-4H3,(H,17,18,19)
InChIKeyWLPAYLOHERFWDI-UHFFFAOYSA-N
MW354.32 g/mol
LogP4.77
Rot. Bonds4

About 6-bromo-2-tert-butyl-N-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-amine

6-bromo-2-tert-butyl-N-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-amine (PubChem CID 106014151) has the molecular formula C15H20BrN3S and a molecular weight of 354.32 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-N-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-N-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-amine
PubChem CID106014151
Molecular FormulaC15H20BrN3S
Molecular Weight354.32 g/mol
Exact Mass353.06
IUPAC Name6-bromo-2-tert-butyl-N-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-amine
SMILESCCc1ccc(CNc2cc(Br)nc(C(C)(C)C)n2)s1
InChIInChI=1S/C15H20BrN3S/c1-5-10-6-7-11(20-10)9-17-13-8-12(16)18-14(19-13)15(2,3)4/h6-8H,5,9H2,1-4H3,(H,17,18,19)
InChIKeyWLPAYLOHERFWDI-UHFFFAOYSA-N
XLogP4.77
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-N-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-bromo-2-tert-butyl-N-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-amine (CID 106014151) is 6-bromo-2-tert-butyl-N-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-bromo-2-tert-butyl-N-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-bromo-2-tert-butyl-N-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-amine is CCc1ccc(CNc2cc(Br)nc(C(C)(C)C)n2)s1.
What is the InChIKey of 6-bromo-2-tert-butyl-N-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-amine?
The InChIKey is WLPAYLOHERFWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3S/c1-5-10-6-7-11(20-10)9-17-13-8-12(16)18-14(19-13)15(2,3)4/h6-8H,5,9H2,1-4H3,(H,17,18,19).
What are the key properties of 6-bromo-2-tert-butyl-N-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-amine?
6-bromo-2-tert-butyl-N-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-amine has a molecular weight of 354.32 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-N-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 106014151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).