(2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one

C15H16N4O3S — CID 39340530

IUPAC(2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)[C@H](Sc1nc(N)cc(N)n1)C2
InChIInChI=1S/C15H16N4O3S/c1-21-9-3-7-4-11(14(20)8(7)5-10(9)22-2)23-15-18-12(16)6-13(17)19-15/h3,5-6,11H,4H2,1-2H3,(H4,16,17,18,19)/t11-/m1/s1
InChIKeyXLNOLHNBODTYIH-LLVKDONJSA-N
MW332.39 g/mol
LogP1.56
Rot. Bonds4

About (2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one

(2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 39340530) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is (2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID39340530
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Name(2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)[C@H](Sc1nc(N)cc(N)n1)C2
InChIInChI=1S/C15H16N4O3S/c1-21-9-3-7-4-11(14(20)8(7)5-10(9)22-2)23-15-18-12(16)6-13(17)19-15/h3,5-6,11H,4H2,1-2H3,(H4,16,17,18,19)/t11-/m1/s1
InChIKeyXLNOLHNBODTYIH-LLVKDONJSA-N
XLogP1.56
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of (2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 39340530) is (2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for (2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for (2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)[C@H](Sc1nc(N)cc(N)n1)C2.
What is the InChIKey of (2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is XLNOLHNBODTYIH-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-21-9-3-7-4-11(14(20)8(7)5-10(9)22-2)23-15-18-12(16)6-13(17)19-15/h3,5-6,11H,4H2,1-2H3,(H4,16,17,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one?
(2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 332.39 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 39340530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).