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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Related Compounds

4-hydroxy-5-(3-methylphenyl)-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one
CID 79422081
5-(3-chlorophenyl)-2-(ethoxymethyl)-4-hydroxy-1H-pyrimidin-6-one
CID 79439793
2-(2-aminobutyl)-5-(3-chlorophenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 79440436
5-(3-chlorophenyl)-4-hydroxy-2-phenyl-1H-pyrimidin-6-one
CID 79431425
5-(3-chlorophenyl)-4-hydroxy-2-propan-2-yl-1H-pyrimidin-6-one
CID 79441182
5-(3-chlorophenyl)-2-(5-chlorothiophen-2-yl)-4-hydroxy-1H-pyrimidin-6-one
CID 79431640
2-(1-aminopropan-2-yl)-5-(3-chlorophenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 79440205
2-[(3-chlorophenyl)methyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 63613611
5-(3-chlorophenyl)-4-hydroxy-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 79431771
5-(3-chlorophenyl)-4-hydroxy-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 79431642
5-(3-chlorophenyl)-2-(2,2-dimethylcyclopropyl)-4-hydroxy-1H-pyrimidin-6-one
CID 107925383
2-(3-bromofuran-2-yl)-5-(3-chlorophenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 106886137

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).