4-amino-2-(3,4-dihydroxyphenyl)-5-ethyl-1H-pyrimidin-6-one

C12H13N3O3 — CID 136938581

IUPAC4-amino-2-(3,4-dihydroxyphenyl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(N)nc(-c2ccc(O)c(O)c2)[nH]c1=O
InChIInChI=1S/C12H13N3O3/c1-2-7-10(13)14-11(15-12(7)18)6-3-4-8(16)9(17)5-6/h3-5,16-17H,2H2,1H3,(H3,13,14,15,18)
InChIKeyBBRYFXVPNVNXOU-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.99
Rot. Bonds2

About 4-amino-2-(3,4-dihydroxyphenyl)-5-ethyl-1H-pyrimidin-6-one

4-amino-2-(3,4-dihydroxyphenyl)-5-ethyl-1H-pyrimidin-6-one (PubChem CID 136938581) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-amino-2-(3,4-dihydroxyphenyl)-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(3,4-dihydroxyphenyl)-5-ethyl-1H-pyrimidin-6-one
PubChem CID136938581
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name4-amino-2-(3,4-dihydroxyphenyl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(N)nc(-c2ccc(O)c(O)c2)[nH]c1=O
InChIInChI=1S/C12H13N3O3/c1-2-7-10(13)14-11(15-12(7)18)6-3-4-8(16)9(17)5-6/h3-5,16-17H,2H2,1H3,(H3,13,14,15,18)
InChIKeyBBRYFXVPNVNXOU-UHFFFAOYSA-N
XLogP0.99
TPSA112.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.99
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-(3,4-dihydroxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 136889104
2-(3,4-dihydroxyphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one
CID 136889112
4-amino-2-(3-bromo-4-methylphenyl)-5-propyl-1H-pyrimidin-6-one
CID 136888703
2-(3,4-dihydroxyphenyl)-4-propyl-1H-pyrimidin-6-one
CID 136938589
4-amino-5-ethyl-2-(2-methylpyrimidin-4-yl)-1H-pyrimidin-6-one
CID 136967413
4-amino-5-ethyl-2-(6-methoxypyrimidin-4-yl)-1H-pyrimidin-6-one
CID 136784674
4-amino-5-(2-hydroxyethyl)-2-phenyl-1H-pyrimidin-6-one
CID 137277391
5-ethyl-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 63613617
2-(4-ethylphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 55216244
2-(3,4-dihydroxyphenyl)-5-(2-methylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 176513898
2-(3-chloro-4-hydroxyphenyl)-4-ethyl-1H-pyrimidin-6-one
CID 135974715
2-(3-bromo-4-chlorophenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 115565725

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3,4-dihydroxyphenyl)-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-(3,4-dihydroxyphenyl)-5-ethyl-1H-pyrimidin-6-one (CID 136938581) is 4-amino-2-(3,4-dihydroxyphenyl)-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(3,4-dihydroxyphenyl)-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(3,4-dihydroxyphenyl)-5-ethyl-1H-pyrimidin-6-one is CCc1c(N)nc(-c2ccc(O)c(O)c2)[nH]c1=O.
What is the InChIKey of 4-amino-2-(3,4-dihydroxyphenyl)-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is BBRYFXVPNVNXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-7-10(13)14-11(15-12(7)18)6-3-4-8(16)9(17)5-6/h3-5,16-17H,2H2,1H3,(H3,13,14,15,18).
What are the key properties of 4-amino-2-(3,4-dihydroxyphenyl)-5-ethyl-1H-pyrimidin-6-one?
4-amino-2-(3,4-dihydroxyphenyl)-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 247.25 g/mol, XLogP of 0.99, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3,4-dihydroxyphenyl)-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136938581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).