5-methyl-N-(2-phenylsulfanylethyl)pyrimidin-2-amine

C13H15N3S — CID 63208478

IUPAC5-methyl-N-(2-phenylsulfanylethyl)pyrimidin-2-amine
SMILESCc1cnc(NCCSc2ccccc2)nc1
InChIInChI=1S/C13H15N3S/c1-11-9-15-13(16-10-11)14-7-8-17-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,15,16)
InChIKeyHJXYPDUPWMFLMW-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.99
Rot. Bonds5

About 5-methyl-N-(2-phenylsulfanylethyl)pyrimidin-2-amine

5-methyl-N-(2-phenylsulfanylethyl)pyrimidin-2-amine (PubChem CID 63208478) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 5-methyl-N-(2-phenylsulfanylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-methyl-N-(2-phenylsulfanylethyl)pyrimidin-2-amine
PubChem CID63208478
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name5-methyl-N-(2-phenylsulfanylethyl)pyrimidin-2-amine
SMILESCc1cnc(NCCSc2ccccc2)nc1
InChIInChI=1S/C13H15N3S/c1-11-9-15-13(16-10-11)14-7-8-17-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,15,16)
InChIKeyHJXYPDUPWMFLMW-UHFFFAOYSA-N
XLogP2.99
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(2-phenylsulfanylethyl)pyrimidin-2-amine?
The IUPAC name of 5-methyl-N-(2-phenylsulfanylethyl)pyrimidin-2-amine (CID 63208478) is 5-methyl-N-(2-phenylsulfanylethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-methyl-N-(2-phenylsulfanylethyl)pyrimidin-2-amine?
The canonical SMILES for 5-methyl-N-(2-phenylsulfanylethyl)pyrimidin-2-amine is Cc1cnc(NCCSc2ccccc2)nc1.
What is the InChIKey of 5-methyl-N-(2-phenylsulfanylethyl)pyrimidin-2-amine?
The InChIKey is HJXYPDUPWMFLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-11-9-15-13(16-10-11)14-7-8-17-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,15,16).
What are the key properties of 5-methyl-N-(2-phenylsulfanylethyl)pyrimidin-2-amine?
5-methyl-N-(2-phenylsulfanylethyl)pyrimidin-2-amine has a molecular weight of 245.35 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(2-phenylsulfanylethyl)pyrimidin-2-amine is sourced from PubChem (CID 63208478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).