2-(3,4-dihydroxyphenyl)-4-propyl-1H-pyrimidin-6-one

C13H14N2O3 — CID 136938589

IUPAC2-(3,4-dihydroxyphenyl)-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(-c2ccc(O)c(O)c2)n1
InChIInChI=1S/C13H14N2O3/c1-2-3-9-7-12(18)15-13(14-9)8-4-5-10(16)11(17)6-8/h4-7,16-17H,2-3H2,1H3,(H,14,15,18)
InChIKeySABBPVUWMFWXFP-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.80
Rot. Bonds3

About 2-(3,4-dihydroxyphenyl)-4-propyl-1H-pyrimidin-6-one

2-(3,4-dihydroxyphenyl)-4-propyl-1H-pyrimidin-6-one (PubChem CID 136938589) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-4-propyl-1H-pyrimidin-6-one
PubChem CID136938589
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-(3,4-dihydroxyphenyl)-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(-c2ccc(O)c(O)c2)n1
InChIInChI=1S/C13H14N2O3/c1-2-3-9-7-12(18)15-13(14-9)8-4-5-10(16)11(17)6-8/h4-7,16-17H,2-3H2,1H3,(H,14,15,18)
InChIKeySABBPVUWMFWXFP-UHFFFAOYSA-N
XLogP1.80
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-4-propyl-1H-pyrimidin-6-one (CID 136938589) is 2-(3,4-dihydroxyphenyl)-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(-c2ccc(O)c(O)c2)n1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-4-propyl-1H-pyrimidin-6-one?
The InChIKey is SABBPVUWMFWXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-3-9-7-12(18)15-13(14-9)8-4-5-10(16)11(17)6-8/h4-7,16-17H,2-3H2,1H3,(H,14,15,18).
What are the key properties of 2-(3,4-dihydroxyphenyl)-4-propyl-1H-pyrimidin-6-one?
2-(3,4-dihydroxyphenyl)-4-propyl-1H-pyrimidin-6-one has a molecular weight of 246.27 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136938589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).