2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one

C16H16N4O2S — CID 118708981

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESNc1cc(N)nc(SC2=C(O)CC(c3ccccc3)CC2=O)n1
InChIInChI=1S/C16H16N4O2S/c17-13-8-14(18)20-16(19-13)23-15-11(21)6-10(7-12(15)22)9-4-2-1-3-5-9/h1-5,8,10,21H,6-7H2,(H4,17,18,19,20)
InChIKeyKOENHDVEWRKYIN-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.65
Rot. Bonds3

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 118708981) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID118708981
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESNc1cc(N)nc(SC2=C(O)CC(c3ccccc3)CC2=O)n1
InChIInChI=1S/C16H16N4O2S/c17-13-8-14(18)20-16(19-13)23-15-11(21)6-10(7-12(15)22)9-4-2-1-3-5-9/h1-5,8,10,21H,6-7H2,(H4,17,18,19,20)
InChIKeyKOENHDVEWRKYIN-UHFFFAOYSA-N
XLogP2.65
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 118708981) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one is Nc1cc(N)nc(SC2=C(O)CC(c3ccccc3)CC2=O)n1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is KOENHDVEWRKYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c17-13-8-14(18)20-16(19-13)23-15-11(21)6-10(7-12(15)22)9-4-2-1-3-5-9/h1-5,8,10,21H,6-7H2,(H4,17,18,19,20).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 328.40 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 118708981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).