5-bromo-6-tert-butyl-N-ethyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine

C14H24BrN3S — CID 66304640

IUPAC5-bromo-6-tert-butyl-N-ethyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine
SMILESCCNc1nc(CSC(C)C)nc(C(C)(C)C)c1Br
InChIInChI=1S/C14H24BrN3S/c1-7-16-13-11(15)12(14(4,5)6)17-10(18-13)8-19-9(2)3/h9H,7-8H2,1-6H3,(H,16,17,18)
InChIKeyAVEFKJMPDNAISN-UHFFFAOYSA-N
MW346.34 g/mol
LogP4.61
Rot. Bonds5

About 5-bromo-6-tert-butyl-N-ethyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine

5-bromo-6-tert-butyl-N-ethyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine (PubChem CID 66304640) has the molecular formula C14H24BrN3S and a molecular weight of 346.34 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-N-ethyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-N-ethyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine
PubChem CID66304640
Molecular FormulaC14H24BrN3S
Molecular Weight346.34 g/mol
Exact Mass345.09
IUPAC Name5-bromo-6-tert-butyl-N-ethyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine
SMILESCCNc1nc(CSC(C)C)nc(C(C)(C)C)c1Br
InChIInChI=1S/C14H24BrN3S/c1-7-16-13-11(15)12(14(4,5)6)17-10(18-13)8-19-9(2)3/h9H,7-8H2,1-6H3,(H,16,17,18)
InChIKeyAVEFKJMPDNAISN-UHFFFAOYSA-N
XLogP4.61
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-N-ethyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-tert-butyl-N-ethyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine (CID 66304640) is 5-bromo-6-tert-butyl-N-ethyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-tert-butyl-N-ethyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-tert-butyl-N-ethyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine is CCNc1nc(CSC(C)C)nc(C(C)(C)C)c1Br.
What is the InChIKey of 5-bromo-6-tert-butyl-N-ethyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine?
The InChIKey is AVEFKJMPDNAISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3S/c1-7-16-13-11(15)12(14(4,5)6)17-10(18-13)8-19-9(2)3/h9H,7-8H2,1-6H3,(H,16,17,18).
What are the key properties of 5-bromo-6-tert-butyl-N-ethyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine?
5-bromo-6-tert-butyl-N-ethyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine has a molecular weight of 346.34 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-N-ethyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 66304640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).