6-benzylsulfanyl-5-ethylpyrimidin-4-amine

C13H15N3S — CID 80884151

IUPAC6-benzylsulfanyl-5-ethylpyrimidin-4-amine
SMILESCCc1c(N)ncnc1SCc1ccccc1
InChIInChI=1S/C13H15N3S/c1-2-11-12(14)15-9-16-13(11)17-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H2,14,15,16)
InChIKeyLMFADJVXUAPYSZ-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.91
Rot. Bonds4

About 6-benzylsulfanyl-5-ethylpyrimidin-4-amine

6-benzylsulfanyl-5-ethylpyrimidin-4-amine (PubChem CID 80884151) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 6-benzylsulfanyl-5-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-benzylsulfanyl-5-ethylpyrimidin-4-amine
PubChem CID80884151
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name6-benzylsulfanyl-5-ethylpyrimidin-4-amine
SMILESCCc1c(N)ncnc1SCc1ccccc1
InChIInChI=1S/C13H15N3S/c1-2-11-12(14)15-9-16-13(11)17-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H2,14,15,16)
InChIKeyLMFADJVXUAPYSZ-UHFFFAOYSA-N
XLogP2.91
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-5-ethylpyrimidin-4-amine?
The IUPAC name of 6-benzylsulfanyl-5-ethylpyrimidin-4-amine (CID 80884151) is 6-benzylsulfanyl-5-ethylpyrimidin-4-amine.
What is the SMILES notation for 6-benzylsulfanyl-5-ethylpyrimidin-4-amine?
The canonical SMILES for 6-benzylsulfanyl-5-ethylpyrimidin-4-amine is CCc1c(N)ncnc1SCc1ccccc1.
What is the InChIKey of 6-benzylsulfanyl-5-ethylpyrimidin-4-amine?
The InChIKey is LMFADJVXUAPYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-2-11-12(14)15-9-16-13(11)17-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H2,14,15,16).
What are the key properties of 6-benzylsulfanyl-5-ethylpyrimidin-4-amine?
6-benzylsulfanyl-5-ethylpyrimidin-4-amine has a molecular weight of 245.35 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-5-ethylpyrimidin-4-amine is sourced from PubChem (CID 80884151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).