3-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-propyl-1H-pyrimidine-2,4-dione

C13H10BrCl3N2O2 — CID 107795706

IUPAC3-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-propyl-1H-pyrimidine-2,4-dione
SMILESCCCc1c(Cl)[nH]c(=O)n(-c2ccc(Br)c(Cl)c2Cl)c1=O
InChIInChI=1S/C13H10BrCl3N2O2/c1-2-3-6-11(17)18-13(21)19(12(6)20)8-5-4-7(14)9(15)10(8)16/h4-5H,2-3H2,1H3,(H,18,21)
InChIKeyAYPYVRRTENPYJB-UHFFFAOYSA-N
MW412.50 g/mol
LogP4.20
Rot. Bonds3

About 3-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-propyl-1H-pyrimidine-2,4-dione

3-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-propyl-1H-pyrimidine-2,4-dione (PubChem CID 107795706) has the molecular formula C13H10BrCl3N2O2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 3-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-propyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-propyl-1H-pyrimidine-2,4-dione
PubChem CID107795706
Molecular FormulaC13H10BrCl3N2O2
Molecular Weight412.50 g/mol
Exact Mass409.90
IUPAC Name3-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-propyl-1H-pyrimidine-2,4-dione
SMILESCCCc1c(Cl)[nH]c(=O)n(-c2ccc(Br)c(Cl)c2Cl)c1=O
InChIInChI=1S/C13H10BrCl3N2O2/c1-2-3-6-11(17)18-13(21)19(12(6)20)8-5-4-7(14)9(15)10(8)16/h4-5H,2-3H2,1H3,(H,18,21)
InChIKeyAYPYVRRTENPYJB-UHFFFAOYSA-N
XLogP4.20
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-propyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-propyl-1H-pyrimidine-2,4-dione (CID 107795706) is 3-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-propyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-propyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-propyl-1H-pyrimidine-2,4-dione is CCCc1c(Cl)[nH]c(=O)n(-c2ccc(Br)c(Cl)c2Cl)c1=O.
What is the InChIKey of 3-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-propyl-1H-pyrimidine-2,4-dione?
The InChIKey is AYPYVRRTENPYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrCl3N2O2/c1-2-3-6-11(17)18-13(21)19(12(6)20)8-5-4-7(14)9(15)10(8)16/h4-5H,2-3H2,1H3,(H,18,21).
What are the key properties of 3-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-propyl-1H-pyrimidine-2,4-dione?
3-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-propyl-1H-pyrimidine-2,4-dione has a molecular weight of 412.50 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-propyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 107795706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).