1-(2-hydroxyethyl)-4-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C17H20N2O2S — CID 41245695

IUPAC1-(2-hydroxyethyl)-4-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCc1cccc(CSc2nc(=O)n(CCO)c3c2CCC3)c1
InChIInChI=1S/C17H20N2O2S/c1-12-4-2-5-13(10-12)11-22-16-14-6-3-7-15(14)19(8-9-20)17(21)18-16/h2,4-5,10,20H,3,6-9,11H2,1H3
InChIKeySEQIKIXUJFEGAN-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.33
Rot. Bonds5

About 1-(2-hydroxyethyl)-4-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

1-(2-hydroxyethyl)-4-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 41245695) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-4-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-4-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID41245695
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-(2-hydroxyethyl)-4-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCc1cccc(CSc2nc(=O)n(CCO)c3c2CCC3)c1
InChIInChI=1S/C17H20N2O2S/c1-12-4-2-5-13(10-12)11-22-16-14-6-3-7-15(14)19(8-9-20)17(21)18-16/h2,4-5,10,20H,3,6-9,11H2,1H3
InChIKeySEQIKIXUJFEGAN-UHFFFAOYSA-N
XLogP2.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-4-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-(2-hydroxyethyl)-4-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 41245695) is 1-(2-hydroxyethyl)-4-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-(2-hydroxyethyl)-4-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-(2-hydroxyethyl)-4-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is Cc1cccc(CSc2nc(=O)n(CCO)c3c2CCC3)c1.
What is the InChIKey of 1-(2-hydroxyethyl)-4-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is SEQIKIXUJFEGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-12-4-2-5-13(10-12)11-22-16-14-6-3-7-15(14)19(8-9-20)17(21)18-16/h2,4-5,10,20H,3,6-9,11H2,1H3.
What are the key properties of 1-(2-hydroxyethyl)-4-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-(2-hydroxyethyl)-4-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 316.43 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-4-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 41245695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).