2-[3-(2,3-dihydro-1H-inden-5-yloxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one

C17H20N2O2S — CID 135414648

IUPAC2-[3-(2,3-dihydro-1H-inden-5-yloxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCCCOc2ccc3c(c2)CCC3)n1
InChIInChI=1S/C17H20N2O2S/c1-12-10-16(20)19-17(18-12)22-9-3-8-21-15-7-6-13-4-2-5-14(13)11-15/h6-7,10-11H,2-5,8-9H2,1H3,(H,18,19,20)
InChIKeyHQCDCYOEOBJZQZ-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.13
Rot. Bonds6

About 2-[3-(2,3-dihydro-1H-inden-5-yloxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one

2-[3-(2,3-dihydro-1H-inden-5-yloxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135414648) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1H-inden-5-yloxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1H-inden-5-yloxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135414648
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name2-[3-(2,3-dihydro-1H-inden-5-yloxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCCCOc2ccc3c(c2)CCC3)n1
InChIInChI=1S/C17H20N2O2S/c1-12-10-16(20)19-17(18-12)22-9-3-8-21-15-7-6-13-4-2-5-14(13)11-15/h6-7,10-11H,2-5,8-9H2,1H3,(H,18,19,20)
InChIKeyHQCDCYOEOBJZQZ-UHFFFAOYSA-N
XLogP3.13
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1H-inden-5-yloxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-(2,3-dihydro-1H-inden-5-yloxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 135414648) is 2-[3-(2,3-dihydro-1H-inden-5-yloxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-(2,3-dihydro-1H-inden-5-yloxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-(2,3-dihydro-1H-inden-5-yloxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCCCOc2ccc3c(c2)CCC3)n1.
What is the InChIKey of 2-[3-(2,3-dihydro-1H-inden-5-yloxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is HQCDCYOEOBJZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-12-10-16(20)19-17(18-12)22-9-3-8-21-15-7-6-13-4-2-5-14(13)11-15/h6-7,10-11H,2-5,8-9H2,1H3,(H,18,19,20).
What are the key properties of 2-[3-(2,3-dihydro-1H-inden-5-yloxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[3-(2,3-dihydro-1H-inden-5-yloxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 316.43 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1H-inden-5-yloxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135414648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).