5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-6-ethylpyrimidin-4-amine

C13H13Br2N3S — CID 66300013

IUPAC5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-6-ethylpyrimidin-4-amine
SMILESCCc1nc(CSc2ccc(Br)cc2)nc(N)c1Br
InChIInChI=1S/C13H13Br2N3S/c1-2-10-12(15)13(16)18-11(17-10)7-19-9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H2,16,17,18)
InChIKeyHPCGUEBUXMCXJD-UHFFFAOYSA-N
MW403.14 g/mol
LogP4.44
Rot. Bonds4

About 5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-6-ethylpyrimidin-4-amine

5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-6-ethylpyrimidin-4-amine (PubChem CID 66300013) has the molecular formula C13H13Br2N3S and a molecular weight of 403.14 g/mol. Its IUPAC name is 5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-6-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-6-ethylpyrimidin-4-amine
PubChem CID66300013
Molecular FormulaC13H13Br2N3S
Molecular Weight403.14 g/mol
Exact Mass400.92
IUPAC Name5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-6-ethylpyrimidin-4-amine
SMILESCCc1nc(CSc2ccc(Br)cc2)nc(N)c1Br
InChIInChI=1S/C13H13Br2N3S/c1-2-10-12(15)13(16)18-11(17-10)7-19-9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H2,16,17,18)
InChIKeyHPCGUEBUXMCXJD-UHFFFAOYSA-N
XLogP4.44
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.14
LogP ≤ 54.44
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-bromophenyl)sulfanylmethyl]-6-ethylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-6-ethylpyrimidin-4-amine (CID 66300013) is 5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-6-ethylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-6-ethylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-6-ethylpyrimidin-4-amine is CCc1nc(CSc2ccc(Br)cc2)nc(N)c1Br.
What is the InChIKey of 5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-6-ethylpyrimidin-4-amine?
The InChIKey is HPCGUEBUXMCXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2N3S/c1-2-10-12(15)13(16)18-11(17-10)7-19-9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H2,16,17,18).
What are the key properties of 5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-6-ethylpyrimidin-4-amine?
5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-6-ethylpyrimidin-4-amine has a molecular weight of 403.14 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-6-ethylpyrimidin-4-amine is sourced from PubChem (CID 66300013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).