2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenylethanone

C12H12N4OS — CID 829545

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenylethanone
SMILESNc1cc(N)nc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C12H12N4OS/c13-10-6-11(14)16-12(15-10)18-7-9(17)8-4-2-1-3-5-8/h1-6H,7H2,(H4,13,14,15,16)
InChIKeyRKUVLNONDAQMDT-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.62
Rot. Bonds4

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenylethanone

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenylethanone (PubChem CID 829545) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenylethanone
PubChem CID829545
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenylethanone
SMILESNc1cc(N)nc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C12H12N4OS/c13-10-6-11(14)16-12(15-10)18-7-9(17)8-4-2-1-3-5-8/h1-6H,7H2,(H4,13,14,15,16)
InChIKeyRKUVLNONDAQMDT-UHFFFAOYSA-N
XLogP1.62
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenylethanone?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenylethanone (CID 829545) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenylethanone?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenylethanone is Nc1cc(N)nc(SCC(=O)c2ccccc2)n1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenylethanone?
The InChIKey is RKUVLNONDAQMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c13-10-6-11(14)16-12(15-10)18-7-9(17)8-4-2-1-3-5-8/h1-6H,7H2,(H4,13,14,15,16).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenylethanone?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenylethanone has a molecular weight of 260.32 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenylethanone is sourced from PubChem (CID 829545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).