6-benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine

C19H19N3S — CID 44816741

IUPAC6-benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine
SMILESCC(Sc1nc(N)cc(Cc2ccccc2)n1)c1ccccc1
InChIInChI=1S/C19H19N3S/c1-14(16-10-6-3-7-11-16)23-19-21-17(13-18(20)22-19)12-15-8-4-2-5-9-15/h2-11,13-14H,12H2,1H3,(H2,20,21,22)
InChIKeyHLOXLCZLOXTCBJ-UHFFFAOYSA-N
MW321.45 g/mol
LogP4.50
Rot. Bonds5

About 6-benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine

6-benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine (PubChem CID 44816741) has the molecular formula C19H19N3S and a molecular weight of 321.45 g/mol. Its IUPAC name is 6-benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine
PubChem CID44816741
Molecular FormulaC19H19N3S
Molecular Weight321.45 g/mol
Exact Mass321.13
IUPAC Name6-benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine
SMILESCC(Sc1nc(N)cc(Cc2ccccc2)n1)c1ccccc1
InChIInChI=1S/C19H19N3S/c1-14(16-10-6-3-7-11-16)23-19-21-17(13-18(20)22-19)12-15-8-4-2-5-9-15/h2-11,13-14H,12H2,1H3,(H2,20,21,22)
InChIKeyHLOXLCZLOXTCBJ-UHFFFAOYSA-N
XLogP4.50
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine?
The IUPAC name of 6-benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine (CID 44816741) is 6-benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine.
What is the SMILES notation for 6-benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine?
The canonical SMILES for 6-benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine is CC(Sc1nc(N)cc(Cc2ccccc2)n1)c1ccccc1.
What is the InChIKey of 6-benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine?
The InChIKey is HLOXLCZLOXTCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3S/c1-14(16-10-6-3-7-11-16)23-19-21-17(13-18(20)22-19)12-15-8-4-2-5-9-15/h2-11,13-14H,12H2,1H3,(H2,20,21,22).
What are the key properties of 6-benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine?
6-benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine has a molecular weight of 321.45 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine is sourced from PubChem (CID 44816741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).