3-(3,5-dichloro-4-iodophenyl)-6-propan-2-yl-1H-pyrimidine-2,4-dione

C13H11Cl2IN2O2 — CID 134093607

IUPAC3-(3,5-dichloro-4-iodophenyl)-6-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCC(C)c1cc(=O)n(-c2cc(Cl)c(I)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C13H11Cl2IN2O2/c1-6(2)10-5-11(19)18(13(20)17-10)7-3-8(14)12(16)9(15)4-7/h3-6H,1-2H3,(H,17,20)
InChIKeyJOXTWRVUOLKQRS-UHFFFAOYSA-N
MW425.05 g/mol
LogP3.56
Rot. Bonds2

About 3-(3,5-dichloro-4-iodophenyl)-6-propan-2-yl-1H-pyrimidine-2,4-dione

3-(3,5-dichloro-4-iodophenyl)-6-propan-2-yl-1H-pyrimidine-2,4-dione (PubChem CID 134093607) has the molecular formula C13H11Cl2IN2O2 and a molecular weight of 425.05 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-iodophenyl)-6-propan-2-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3,5-dichloro-4-iodophenyl)-6-propan-2-yl-1H-pyrimidine-2,4-dione
PubChem CID134093607
Molecular FormulaC13H11Cl2IN2O2
Molecular Weight425.05 g/mol
Exact Mass423.92
IUPAC Name3-(3,5-dichloro-4-iodophenyl)-6-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCC(C)c1cc(=O)n(-c2cc(Cl)c(I)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C13H11Cl2IN2O2/c1-6(2)10-5-11(19)18(13(20)17-10)7-3-8(14)12(16)9(15)4-7/h3-6H,1-2H3,(H,17,20)
InChIKeyJOXTWRVUOLKQRS-UHFFFAOYSA-N
XLogP3.56
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.05
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-(3,5-dichloro-4-fluorophenyl)-1H-pyrimidine-2,4-dione
CID 107581190
3-(3,5-dichloro-4-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 134115598
3-(4-bromo-3-chlorophenyl)-6-chloro-1H-pyrimidine-2,4-dione
CID 107618042
6-chloro-8-iodo-2-propan-2-yl-1H-quinolin-4-one
CID 107628024
3-(3-chlorophenyl)-4-hydroxy-5-propan-2-yl-1H-imidazol-2-one
CID 91265163
6-chloro-3-(2-chloro-4-iodophenyl)-5-methyl-1H-pyrimidine-2,4-dione
CID 107605037
6-chloro-3-(3-ethyl-4-methylphenyl)-1H-pyrimidine-2,4-dione
CID 114250798
7-chloro-2-propan-2-yl-1H-indole
CID 83637222
2-cyclopentyl-5-propan-2-yl-1H-pyrazol-3-one
CID 66020260
5,7-dichloro-6-fluoro-2-propan-2-yl-1H-quinolin-4-one
CID 107577447
4-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzonitrile
CID 66023129
6-chloro-3-(3,5-dichloro-4-fluorophenyl)-5-propyl-1H-pyrimidine-2,4-dione
CID 107581193

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-iodophenyl)-6-propan-2-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(3,5-dichloro-4-iodophenyl)-6-propan-2-yl-1H-pyrimidine-2,4-dione (CID 134093607) is 3-(3,5-dichloro-4-iodophenyl)-6-propan-2-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3,5-dichloro-4-iodophenyl)-6-propan-2-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(3,5-dichloro-4-iodophenyl)-6-propan-2-yl-1H-pyrimidine-2,4-dione is CC(C)c1cc(=O)n(-c2cc(Cl)c(I)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 3-(3,5-dichloro-4-iodophenyl)-6-propan-2-yl-1H-pyrimidine-2,4-dione?
The InChIKey is JOXTWRVUOLKQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2IN2O2/c1-6(2)10-5-11(19)18(13(20)17-10)7-3-8(14)12(16)9(15)4-7/h3-6H,1-2H3,(H,17,20).
What are the key properties of 3-(3,5-dichloro-4-iodophenyl)-6-propan-2-yl-1H-pyrimidine-2,4-dione?
3-(3,5-dichloro-4-iodophenyl)-6-propan-2-yl-1H-pyrimidine-2,4-dione has a molecular weight of 425.05 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-iodophenyl)-6-propan-2-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 134093607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).