2-methylsulfanyl-N-[(1S)-1-phenylethyl]pyrimidin-4-amine

C13H15N3S — CID 10977729

IUPAC2-methylsulfanyl-N-[(1S)-1-phenylethyl]pyrimidin-4-amine
SMILESCSc1nccc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C13H15N3S/c1-10(11-6-4-3-5-7-11)15-12-8-9-14-13(16-12)17-2/h3-10H,1-2H3,(H,14,15,16)/t10-/m0/s1
InChIKeyUVYLZQSWURMWDF-JTQLQIEISA-N
MW245.35 g/mol
LogP3.37
Rot. Bonds4

About 2-methylsulfanyl-N-[(1S)-1-phenylethyl]pyrimidin-4-amine

2-methylsulfanyl-N-[(1S)-1-phenylethyl]pyrimidin-4-amine (PubChem CID 10977729) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(1S)-1-phenylethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methylsulfanyl-N-[(1S)-1-phenylethyl]pyrimidin-4-amine
PubChem CID10977729
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name2-methylsulfanyl-N-[(1S)-1-phenylethyl]pyrimidin-4-amine
SMILESCSc1nccc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C13H15N3S/c1-10(11-6-4-3-5-7-11)15-12-8-9-14-13(16-12)17-2/h3-10H,1-2H3,(H,14,15,16)/t10-/m0/s1
InChIKeyUVYLZQSWURMWDF-JTQLQIEISA-N
XLogP3.37
TPSA37.81 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 ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(1S)-1-phenylethyl]pyrimidin-4-amine?
The IUPAC name of 2-methylsulfanyl-N-[(1S)-1-phenylethyl]pyrimidin-4-amine (CID 10977729) is 2-methylsulfanyl-N-[(1S)-1-phenylethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methylsulfanyl-N-[(1S)-1-phenylethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methylsulfanyl-N-[(1S)-1-phenylethyl]pyrimidin-4-amine is CSc1nccc(N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of 2-methylsulfanyl-N-[(1S)-1-phenylethyl]pyrimidin-4-amine?
The InChIKey is UVYLZQSWURMWDF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15N3S/c1-10(11-6-4-3-5-7-11)15-12-8-9-14-13(16-12)17-2/h3-10H,1-2H3,(H,14,15,16)/t10-/m0/s1.
What are the key properties of 2-methylsulfanyl-N-[(1S)-1-phenylethyl]pyrimidin-4-amine?
2-methylsulfanyl-N-[(1S)-1-phenylethyl]pyrimidin-4-amine has a molecular weight of 245.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[(1S)-1-phenylethyl]pyrimidin-4-amine is sourced from PubChem (CID 10977729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).