4-(5-chloro-2-hydroxyphenyl)-5-(1-hydroxyethenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

C13H13ClN2O3 — CID 23903317

IUPAC4-(5-chloro-2-hydroxyphenyl)-5-(1-hydroxyethenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESC=C(O)C1=C(C)NC(=O)NC1c1cc(Cl)ccc1O
InChIInChI=1S/C13H13ClN2O3/c1-6-11(7(2)17)12(16-13(19)15-6)9-5-8(14)3-4-10(9)18/h3-5,12,17-18H,2H2,1H3,(H2,15,16,19)
InChIKeyDHJHODDAQMROSI-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.75
Rot. Bonds2

About 4-(5-chloro-2-hydroxyphenyl)-5-(1-hydroxyethenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

4-(5-chloro-2-hydroxyphenyl)-5-(1-hydroxyethenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 23903317) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-5-(1-hydroxyethenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxyphenyl)-5-(1-hydroxyethenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID23903317
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name4-(5-chloro-2-hydroxyphenyl)-5-(1-hydroxyethenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESC=C(O)C1=C(C)NC(=O)NC1c1cc(Cl)ccc1O
InChIInChI=1S/C13H13ClN2O3/c1-6-11(7(2)17)12(16-13(19)15-6)9-5-8(14)3-4-10(9)18/h3-5,12,17-18H,2H2,1H3,(H2,15,16,19)
InChIKeyDHJHODDAQMROSI-UHFFFAOYSA-N
XLogP2.75
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-5-(1-hydroxyethenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-5-(1-hydroxyethenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (CID 23903317) is 4-(5-chloro-2-hydroxyphenyl)-5-(1-hydroxyethenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-5-(1-hydroxyethenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-5-(1-hydroxyethenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is C=C(O)C1=C(C)NC(=O)NC1c1cc(Cl)ccc1O.
What is the InChIKey of 4-(5-chloro-2-hydroxyphenyl)-5-(1-hydroxyethenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is DHJHODDAQMROSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-6-11(7(2)17)12(16-13(19)15-6)9-5-8(14)3-4-10(9)18/h3-5,12,17-18H,2H2,1H3,(H2,15,16,19).
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-5-(1-hydroxyethenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
4-(5-chloro-2-hydroxyphenyl)-5-(1-hydroxyethenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 280.71 g/mol, XLogP of 2.75, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-hydroxyphenyl)-5-(1-hydroxyethenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 23903317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).