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

C13H13IN2O3 — CID 136889112

IUPAC2-(3,4-dihydroxyphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1nc(-c2ccc(O)c(O)c2)[nH]c(=O)c1I
InChIInChI=1S/C13H13IN2O3/c1-2-3-8-11(14)13(19)16-12(15-8)7-4-5-9(17)10(18)6-7/h4-6,17-18H,2-3H2,1H3,(H,15,16,19)
InChIKeyWWLLCMNUDUZCHM-UHFFFAOYSA-N
MW372.16 g/mol
LogP2.41
Rot. Bonds3

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

2-(3,4-dihydroxyphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one (PubChem CID 136889112) has the molecular formula C13H13IN2O3 and a molecular weight of 372.16 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one
PubChem CID136889112
Molecular FormulaC13H13IN2O3
Molecular Weight372.16 g/mol
Exact Mass372.00
IUPAC Name2-(3,4-dihydroxyphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1nc(-c2ccc(O)c(O)c2)[nH]c(=O)c1I
InChIInChI=1S/C13H13IN2O3/c1-2-3-8-11(14)13(19)16-12(15-8)7-4-5-9(17)10(18)6-7/h4-6,17-18H,2-3H2,1H3,(H,15,16,19)
InChIKeyWWLLCMNUDUZCHM-UHFFFAOYSA-N
XLogP2.41
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 52.41
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'}, {'alert_name': 'iodine', '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-bromo-4-methylphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one
CID 136701869
2-(3,4-dihydroxyphenyl)-4-propyl-1H-pyrimidin-6-one
CID 136938589
4-amino-2-(3,4-dihydroxyphenyl)-5-ethyl-1H-pyrimidin-6-one
CID 136938581
5-iodo-2-(3-methylfuran-2-yl)-4-propyl-1H-pyrimidin-6-one
CID 136741726
5-iodo-2-(2-methyl-1,3-thiazol-4-yl)-4-propyl-1H-pyrimidin-6-one
CID 137005930
2-(3-chloro-2-pyridinyl)-5-iodo-4-propyl-1H-pyrimidin-6-one
CID 136847774
5-iodo-2-(6-methoxypyrimidin-4-yl)-4-propyl-1H-pyrimidin-6-one
CID 136784693
2-(3-bromo-4-chlorophenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 115565725
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-(3,4-dihydroxyphenyl)-4-propylpyrimidine-5-carboxylic acid
CID 136889195

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one (CID 136889112) is 2-(3,4-dihydroxyphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one is CCCc1nc(-c2ccc(O)c(O)c2)[nH]c(=O)c1I.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one?
The InChIKey is WWLLCMNUDUZCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O3/c1-2-3-8-11(14)13(19)16-12(15-8)7-4-5-9(17)10(18)6-7/h4-6,17-18H,2-3H2,1H3,(H,15,16,19).
What are the key properties of 2-(3,4-dihydroxyphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one?
2-(3,4-dihydroxyphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one has a molecular weight of 372.16 g/mol, XLogP of 2.41, 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)-5-iodo-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136889112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).