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

C15H11ClN2O2S — CID 79429745

IUPAC5-(3-chlorophenyl)-4-hydroxy-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Cc2cccs2)nc(O)c1-c1cccc(Cl)c1
InChIInChI=1S/C15H11ClN2O2S/c16-10-4-1-3-9(7-10)13-14(19)17-12(18-15(13)20)8-11-5-2-6-21-11/h1-7H,8H2,(H2,17,18,19,20)
InChIKeyAQNVGUGXNUPJRB-UHFFFAOYSA-N
MW318.79 g/mol
LogP3.45
Rot. Bonds3

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

5-(3-chlorophenyl)-4-hydroxy-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 79429745) has the molecular formula C15H11ClN2O2S and a molecular weight of 318.79 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-4-hydroxy-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-4-hydroxy-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one
PubChem CID79429745
Molecular FormulaC15H11ClN2O2S
Molecular Weight318.79 g/mol
Exact Mass318.02
IUPAC Name5-(3-chlorophenyl)-4-hydroxy-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Cc2cccs2)nc(O)c1-c1cccc(Cl)c1
InChIInChI=1S/C15H11ClN2O2S/c16-10-4-1-3-9(7-10)13-14(19)17-12(18-15(13)20)8-11-5-2-6-21-11/h1-7H,8H2,(H2,17,18,19,20)
InChIKeyAQNVGUGXNUPJRB-UHFFFAOYSA-N
XLogP3.45
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-4-hydroxy-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(3-chlorophenyl)-4-hydroxy-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one (CID 79429745) is 5-(3-chlorophenyl)-4-hydroxy-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3-chlorophenyl)-4-hydroxy-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3-chlorophenyl)-4-hydroxy-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one is O=c1[nH]c(Cc2cccs2)nc(O)c1-c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)-4-hydroxy-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is AQNVGUGXNUPJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2S/c16-10-4-1-3-9(7-10)13-14(19)17-12(18-15(13)20)8-11-5-2-6-21-11/h1-7H,8H2,(H2,17,18,19,20).
What are the key properties of 5-(3-chlorophenyl)-4-hydroxy-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
5-(3-chlorophenyl)-4-hydroxy-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 318.79 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-4-hydroxy-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 79429745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).