2-(3,4-dihydroxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one

C13H14N2O4 — CID 136889104

IUPAC2-(3,4-dihydroxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1c(O)nc(-c2ccc(O)c(O)c2)[nH]c1=O
InChIInChI=1S/C13H14N2O4/c1-2-3-8-12(18)14-11(15-13(8)19)7-4-5-9(16)10(17)6-7/h4-6,16-17H,2-3H2,1H3,(H2,14,15,18,19)
InChIKeyMFJJNWPSOQXONW-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.51
Rot. Bonds3

About 2-(3,4-dihydroxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one

2-(3,4-dihydroxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one (PubChem CID 136889104) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
PubChem CID136889104
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-(3,4-dihydroxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1c(O)nc(-c2ccc(O)c(O)c2)[nH]c1=O
InChIInChI=1S/C13H14N2O4/c1-2-3-8-12(18)14-11(15-13(8)19)7-4-5-9(16)10(17)6-7/h4-6,16-17H,2-3H2,1H3,(H2,14,15,18,19)
InChIKeyMFJJNWPSOQXONW-UHFFFAOYSA-N
XLogP1.51
TPSA106.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 55216244
2-(3,4-dihydroxyphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one
CID 136889112
2-(3-bromo-4-chlorophenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 115565725
4-amino-2-(3,4-dihydroxyphenyl)-5-ethyl-1H-pyrimidin-6-one
CID 136938581
2-(3-bromo-4-methoxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 63611790
2-(3-chloro-4-methoxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 65022382
2-(3,4-dihydroxyphenyl)-4-propyl-1H-pyrimidin-6-one
CID 136938589
2-(4-bromothiophen-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 63612642
2-(5-ethylfuran-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 63613819
2-(3,5-dichloro-2-pyridinyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 79786330
2-ethyl-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 46734408
4-methyl-2-(3-methylphenyl)-5-propyl-1H-pyrimidin-6-one
CID 135418931

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one (CID 136889104) is 2-(3,4-dihydroxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one is CCCc1c(O)nc(-c2ccc(O)c(O)c2)[nH]c1=O.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
The InChIKey is MFJJNWPSOQXONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-3-8-12(18)14-11(15-13(8)19)7-4-5-9(16)10(17)6-7/h4-6,16-17H,2-3H2,1H3,(H2,14,15,18,19).
What are the key properties of 2-(3,4-dihydroxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
2-(3,4-dihydroxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one has a molecular weight of 262.26 g/mol, XLogP of 1.51, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136889104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).