4-benzylsulfanyl-5-methylpyrimidin-2-amine

C12H13N3S — CID 80884331

IUPAC4-benzylsulfanyl-5-methylpyrimidin-2-amine
SMILESCc1cnc(N)nc1SCc1ccccc1
InChIInChI=1S/C12H13N3S/c1-9-7-14-12(13)15-11(9)16-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,13,14,15)
InChIKeyLHESYVPWCRWUSM-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.66
Rot. Bonds3

About 4-benzylsulfanyl-5-methylpyrimidin-2-amine

4-benzylsulfanyl-5-methylpyrimidin-2-amine (PubChem CID 80884331) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-benzylsulfanyl-5-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-benzylsulfanyl-5-methylpyrimidin-2-amine
PubChem CID80884331
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name4-benzylsulfanyl-5-methylpyrimidin-2-amine
SMILESCc1cnc(N)nc1SCc1ccccc1
InChIInChI=1S/C12H13N3S/c1-9-7-14-12(13)15-11(9)16-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,13,14,15)
InChIKeyLHESYVPWCRWUSM-UHFFFAOYSA-N
XLogP2.66
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-5-methylpyrimidin-2-amine?
The IUPAC name of 4-benzylsulfanyl-5-methylpyrimidin-2-amine (CID 80884331) is 4-benzylsulfanyl-5-methylpyrimidin-2-amine.
What is the SMILES notation for 4-benzylsulfanyl-5-methylpyrimidin-2-amine?
The canonical SMILES for 4-benzylsulfanyl-5-methylpyrimidin-2-amine is Cc1cnc(N)nc1SCc1ccccc1.
What is the InChIKey of 4-benzylsulfanyl-5-methylpyrimidin-2-amine?
The InChIKey is LHESYVPWCRWUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-9-7-14-12(13)15-11(9)16-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,13,14,15).
What are the key properties of 4-benzylsulfanyl-5-methylpyrimidin-2-amine?
4-benzylsulfanyl-5-methylpyrimidin-2-amine has a molecular weight of 231.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-5-methylpyrimidin-2-amine is sourced from PubChem (CID 80884331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).