5-(3-bromophenyl)-6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione

C13H12BrClN2O2 — CID 113404386

IUPAC5-(3-bromophenyl)-6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCC(C)n1c(=O)[nH]c(Cl)c(-c2cccc(Br)c2)c1=O
InChIInChI=1S/C13H12BrClN2O2/c1-7(2)17-12(18)10(11(15)16-13(17)19)8-4-3-5-9(14)6-8/h3-7H,1-2H3,(H,16,19)
InChIKeyXUJFXWZFGVBKQF-UHFFFAOYSA-N
MW343.61 g/mol
LogP3.20
Rot. Bonds2

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

5-(3-bromophenyl)-6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione (PubChem CID 113404386) has the molecular formula C13H12BrClN2O2 and a molecular weight of 343.61 g/mol. Its IUPAC name is 5-(3-bromophenyl)-6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(3-bromophenyl)-6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione
PubChem CID113404386
Molecular FormulaC13H12BrClN2O2
Molecular Weight343.61 g/mol
Exact Mass341.98
IUPAC Name5-(3-bromophenyl)-6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCC(C)n1c(=O)[nH]c(Cl)c(-c2cccc(Br)c2)c1=O
InChIInChI=1S/C13H12BrClN2O2/c1-7(2)17-12(18)10(11(15)16-13(17)19)8-4-3-5-9(14)6-8/h3-7H,1-2H3,(H,16,19)
InChIKeyXUJFXWZFGVBKQF-UHFFFAOYSA-N
XLogP3.20
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.61
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(3-bromophenyl)-6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione (CID 113404386) is 5-(3-bromophenyl)-6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(3-bromophenyl)-6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(3-bromophenyl)-6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione is CC(C)n1c(=O)[nH]c(Cl)c(-c2cccc(Br)c2)c1=O.
What is the InChIKey of 5-(3-bromophenyl)-6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione?
The InChIKey is XUJFXWZFGVBKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O2/c1-7(2)17-12(18)10(11(15)16-13(17)19)8-4-3-5-9(14)6-8/h3-7H,1-2H3,(H,16,19).
What are the key properties of 5-(3-bromophenyl)-6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione?
5-(3-bromophenyl)-6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione has a molecular weight of 343.61 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 113404386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).