5-bromo-2-(4-bromothiophen-2-yl)-6-tert-butyl-N-ethylpyrimidin-4-amine

C14H17Br2N3S — CID 66305425

IUPAC5-bromo-2-(4-bromothiophen-2-yl)-6-tert-butyl-N-ethylpyrimidin-4-amine
SMILESCCNc1nc(-c2cc(Br)cs2)nc(C(C)(C)C)c1Br
InChIInChI=1S/C14H17Br2N3S/c1-5-17-13-10(16)11(14(2,3)4)18-12(19-13)9-6-8(15)7-20-9/h6-7H,5H2,1-4H3,(H,17,18,19)
InChIKeyBCGAFNNXHXRRJT-UHFFFAOYSA-N
MW419.19 g/mol
LogP5.46
Rot. Bonds3

About 5-bromo-2-(4-bromothiophen-2-yl)-6-tert-butyl-N-ethylpyrimidin-4-amine

5-bromo-2-(4-bromothiophen-2-yl)-6-tert-butyl-N-ethylpyrimidin-4-amine (PubChem CID 66305425) has the molecular formula C14H17Br2N3S and a molecular weight of 419.19 g/mol. Its IUPAC name is 5-bromo-2-(4-bromothiophen-2-yl)-6-tert-butyl-N-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-(4-bromothiophen-2-yl)-6-tert-butyl-N-ethylpyrimidin-4-amine
PubChem CID66305425
Molecular FormulaC14H17Br2N3S
Molecular Weight419.19 g/mol
Exact Mass416.95
IUPAC Name5-bromo-2-(4-bromothiophen-2-yl)-6-tert-butyl-N-ethylpyrimidin-4-amine
SMILESCCNc1nc(-c2cc(Br)cs2)nc(C(C)(C)C)c1Br
InChIInChI=1S/C14H17Br2N3S/c1-5-17-13-10(16)11(14(2,3)4)18-12(19-13)9-6-8(15)7-20-9/h6-7H,5H2,1-4H3,(H,17,18,19)
InChIKeyBCGAFNNXHXRRJT-UHFFFAOYSA-N
XLogP5.46
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.19
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-bromothiophen-2-yl)-6-tert-butyl-N-ethylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-(4-bromothiophen-2-yl)-6-tert-butyl-N-ethylpyrimidin-4-amine (CID 66305425) is 5-bromo-2-(4-bromothiophen-2-yl)-6-tert-butyl-N-ethylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-(4-bromothiophen-2-yl)-6-tert-butyl-N-ethylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-(4-bromothiophen-2-yl)-6-tert-butyl-N-ethylpyrimidin-4-amine is CCNc1nc(-c2cc(Br)cs2)nc(C(C)(C)C)c1Br.
What is the InChIKey of 5-bromo-2-(4-bromothiophen-2-yl)-6-tert-butyl-N-ethylpyrimidin-4-amine?
The InChIKey is BCGAFNNXHXRRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2N3S/c1-5-17-13-10(16)11(14(2,3)4)18-12(19-13)9-6-8(15)7-20-9/h6-7H,5H2,1-4H3,(H,17,18,19).
What are the key properties of 5-bromo-2-(4-bromothiophen-2-yl)-6-tert-butyl-N-ethylpyrimidin-4-amine?
5-bromo-2-(4-bromothiophen-2-yl)-6-tert-butyl-N-ethylpyrimidin-4-amine has a molecular weight of 419.19 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-bromothiophen-2-yl)-6-tert-butyl-N-ethylpyrimidin-4-amine is sourced from PubChem (CID 66305425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).