2-(2-phenylethylsulfanyl)pyrimidine-4,6-diamine

C12H14N4S — CID 864478

IUPAC2-(2-phenylethylsulfanyl)pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCCc2ccccc2)n1
InChIInChI=1S/C12H14N4S/c13-10-8-11(14)16-12(15-10)17-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,13,14,15,16)
InChIKeyNBWBFIGEVRVJET-UHFFFAOYSA-N
MW246.34 g/mol
LogP1.98
Rot. Bonds4

About 2-(2-phenylethylsulfanyl)pyrimidine-4,6-diamine

2-(2-phenylethylsulfanyl)pyrimidine-4,6-diamine (PubChem CID 864478) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 2-(2-phenylethylsulfanyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(2-phenylethylsulfanyl)pyrimidine-4,6-diamine
PubChem CID864478
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name2-(2-phenylethylsulfanyl)pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCCc2ccccc2)n1
InChIInChI=1S/C12H14N4S/c13-10-8-11(14)16-12(15-10)17-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,13,14,15,16)
InChIKeyNBWBFIGEVRVJET-UHFFFAOYSA-N
XLogP1.98
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethylsulfanyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-(2-phenylethylsulfanyl)pyrimidine-4,6-diamine (CID 864478) is 2-(2-phenylethylsulfanyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-(2-phenylethylsulfanyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-(2-phenylethylsulfanyl)pyrimidine-4,6-diamine is Nc1cc(N)nc(SCCc2ccccc2)n1.
What is the InChIKey of 2-(2-phenylethylsulfanyl)pyrimidine-4,6-diamine?
The InChIKey is NBWBFIGEVRVJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c13-10-8-11(14)16-12(15-10)17-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,13,14,15,16).
What are the key properties of 2-(2-phenylethylsulfanyl)pyrimidine-4,6-diamine?
2-(2-phenylethylsulfanyl)pyrimidine-4,6-diamine has a molecular weight of 246.34 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethylsulfanyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 864478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).