5-bromo-2-(cyclohexylsulfanylmethyl)-6-ethyl-N-methylpyrimidin-4-amine

C14H22BrN3S — CID 66299440

IUPAC5-bromo-2-(cyclohexylsulfanylmethyl)-6-ethyl-N-methylpyrimidin-4-amine
SMILESCCc1nc(CSC2CCCCC2)nc(NC)c1Br
InChIInChI=1S/C14H22BrN3S/c1-3-11-13(15)14(16-2)18-12(17-11)9-19-10-7-5-4-6-8-10/h10H,3-9H2,1-2H3,(H,16,17,18)
InChIKeyNEPZFKKHOMKDBM-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.41
Rot. Bonds5

About 5-bromo-2-(cyclohexylsulfanylmethyl)-6-ethyl-N-methylpyrimidin-4-amine

5-bromo-2-(cyclohexylsulfanylmethyl)-6-ethyl-N-methylpyrimidin-4-amine (PubChem CID 66299440) has the molecular formula C14H22BrN3S and a molecular weight of 344.32 g/mol. Its IUPAC name is 5-bromo-2-(cyclohexylsulfanylmethyl)-6-ethyl-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-(cyclohexylsulfanylmethyl)-6-ethyl-N-methylpyrimidin-4-amine
PubChem CID66299440
Molecular FormulaC14H22BrN3S
Molecular Weight344.32 g/mol
Exact Mass343.07
IUPAC Name5-bromo-2-(cyclohexylsulfanylmethyl)-6-ethyl-N-methylpyrimidin-4-amine
SMILESCCc1nc(CSC2CCCCC2)nc(NC)c1Br
InChIInChI=1S/C14H22BrN3S/c1-3-11-13(15)14(16-2)18-12(17-11)9-19-10-7-5-4-6-8-10/h10H,3-9H2,1-2H3,(H,16,17,18)
InChIKeyNEPZFKKHOMKDBM-UHFFFAOYSA-N
XLogP4.41
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(cyclohexylsulfanylmethyl)-6-ethyl-N-methylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-(cyclohexylsulfanylmethyl)-6-ethyl-N-methylpyrimidin-4-amine (CID 66299440) is 5-bromo-2-(cyclohexylsulfanylmethyl)-6-ethyl-N-methylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-(cyclohexylsulfanylmethyl)-6-ethyl-N-methylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-(cyclohexylsulfanylmethyl)-6-ethyl-N-methylpyrimidin-4-amine is CCc1nc(CSC2CCCCC2)nc(NC)c1Br.
What is the InChIKey of 5-bromo-2-(cyclohexylsulfanylmethyl)-6-ethyl-N-methylpyrimidin-4-amine?
The InChIKey is NEPZFKKHOMKDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3S/c1-3-11-13(15)14(16-2)18-12(17-11)9-19-10-7-5-4-6-8-10/h10H,3-9H2,1-2H3,(H,16,17,18).
What are the key properties of 5-bromo-2-(cyclohexylsulfanylmethyl)-6-ethyl-N-methylpyrimidin-4-amine?
5-bromo-2-(cyclohexylsulfanylmethyl)-6-ethyl-N-methylpyrimidin-4-amine has a molecular weight of 344.32 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(cyclohexylsulfanylmethyl)-6-ethyl-N-methylpyrimidin-4-amine is sourced from PubChem (CID 66299440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).