4-hydroxy-5-(3-methylphenyl)-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one

C16H14N2O2S — CID 79422081

IUPAC4-hydroxy-5-(3-methylphenyl)-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1cccc(-c2c(O)nc(Cc3cccs3)[nH]c2=O)c1
InChIInChI=1S/C16H14N2O2S/c1-10-4-2-5-11(8-10)14-15(19)17-13(18-16(14)20)9-12-6-3-7-21-12/h2-8H,9H2,1H3,(H2,17,18,19,20)
InChIKeyJMSJBOPVCQNCFO-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.10
Rot. Bonds3

About 4-hydroxy-5-(3-methylphenyl)-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one

4-hydroxy-5-(3-methylphenyl)-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 79422081) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-hydroxy-5-(3-methylphenyl)-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-(3-methylphenyl)-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one
PubChem CID79422081
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name4-hydroxy-5-(3-methylphenyl)-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1cccc(-c2c(O)nc(Cc3cccs3)[nH]c2=O)c1
InChIInChI=1S/C16H14N2O2S/c1-10-4-2-5-11(8-10)14-15(19)17-13(18-16(14)20)9-12-6-3-7-21-12/h2-8H,9H2,1H3,(H2,17,18,19,20)
InChIKeyJMSJBOPVCQNCFO-UHFFFAOYSA-N
XLogP3.10
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(3-methylphenyl)-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-(3-methylphenyl)-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one (CID 79422081) is 4-hydroxy-5-(3-methylphenyl)-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-(3-methylphenyl)-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-(3-methylphenyl)-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one is Cc1cccc(-c2c(O)nc(Cc3cccs3)[nH]c2=O)c1.
What is the InChIKey of 4-hydroxy-5-(3-methylphenyl)-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is JMSJBOPVCQNCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-10-4-2-5-11(8-10)14-15(19)17-13(18-16(14)20)9-12-6-3-7-21-12/h2-8H,9H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-hydroxy-5-(3-methylphenyl)-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
4-hydroxy-5-(3-methylphenyl)-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 298.37 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(3-methylphenyl)-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 79422081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).