1-but-3-ynyl-5-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione

C14H11ClN2O3 — CID 115948238

IUPAC1-but-3-ynyl-5-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESC#CCCn1c(O)c(-c2cccc(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C14H11ClN2O3/c1-2-3-7-17-13(19)11(12(18)16-14(17)20)9-5-4-6-10(15)8-9/h1,4-6,8,19H,3,7H2,(H,16,18,20)
InChIKeyVDHOVWUYDCLGCA-UHFFFAOYSA-N
MW290.71 g/mol
LogP1.59
Rot. Bonds3

About 1-but-3-ynyl-5-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione

1-but-3-ynyl-5-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 115948238) has the molecular formula C14H11ClN2O3 and a molecular weight of 290.71 g/mol. Its IUPAC name is 1-but-3-ynyl-5-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-but-3-ynyl-5-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID115948238
Molecular FormulaC14H11ClN2O3
Molecular Weight290.71 g/mol
Exact Mass290.05
IUPAC Name1-but-3-ynyl-5-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESC#CCCn1c(O)c(-c2cccc(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C14H11ClN2O3/c1-2-3-7-17-13(19)11(12(18)16-14(17)20)9-5-4-6-10(15)8-9/h1,4-6,8,19H,3,7H2,(H,16,18,20)
InChIKeyVDHOVWUYDCLGCA-UHFFFAOYSA-N
XLogP1.59
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chlorophenyl)-1-(2,2-dimethylpropyl)-6-hydroxypyrimidine-2,4-dione
CID 115947031
1-butyl-6-hydroxy-5-(3-methylphenyl)pyrimidine-2,4-dione
CID 115946137
3-[5-(3-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-1-yl]propanamide
CID 115946839
5-(2-fluorophenyl)-6-hydroxy-1-pent-4-ynylpyrimidine-2,4-dione
CID 106222291
6-hydroxy-5-(3-methylphenyl)-1-(3-methylsulfanylpropyl)pyrimidine-2,4-dione
CID 115948298
5-(3-fluorophenyl)-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione
CID 115946665
6-hydroxy-5-phenyl-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione
CID 115948074
5-(3-fluorophenyl)-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
CID 112599485
1-(3-chlorophenyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 112598234
5-(3-chlorophenyl)-4-hydroxy-2-phenyl-1H-pyrimidin-6-one
CID 79431425
5-(3-bromophenyl)-6-hydroxy-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione
CID 106185818
6-hydroxy-1-(4-methylpentyl)-5-phenylpyrimidine-2,4-dione
CID 115948124

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-5-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-but-3-ynyl-5-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione (CID 115948238) is 1-but-3-ynyl-5-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-but-3-ynyl-5-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-but-3-ynyl-5-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione is C#CCCn1c(O)c(-c2cccc(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 1-but-3-ynyl-5-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is VDHOVWUYDCLGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3/c1-2-3-7-17-13(19)11(12(18)16-14(17)20)9-5-4-6-10(15)8-9/h1,4-6,8,19H,3,7H2,(H,16,18,20).
What are the key properties of 1-but-3-ynyl-5-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
1-but-3-ynyl-5-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 290.71 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-5-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 115948238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).