5-bromo-2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1H-pyrimidin-6-one

C14H7Br2ClN2OS — CID 136683080

IUPAC5-bromo-2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cc(Br)c(Cl)s2)nc(-c2ccccc2)c1Br
InChIInChI=1S/C14H7Br2ClN2OS/c15-8-6-9(21-12(8)17)13-18-11(10(16)14(20)19-13)7-4-2-1-3-5-7/h1-6H,(H,18,19,20)
InChIKeyQPBJZBWQLOREAC-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.34
Rot. Bonds2

About 5-bromo-2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1H-pyrimidin-6-one

5-bromo-2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1H-pyrimidin-6-one (PubChem CID 136683080) has the molecular formula C14H7Br2ClN2OS and a molecular weight of 446.55 g/mol. Its IUPAC name is 5-bromo-2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1H-pyrimidin-6-one
PubChem CID136683080
Molecular FormulaC14H7Br2ClN2OS
Molecular Weight446.55 g/mol
Exact Mass443.83
IUPAC Name5-bromo-2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cc(Br)c(Cl)s2)nc(-c2ccccc2)c1Br
InChIInChI=1S/C14H7Br2ClN2OS/c15-8-6-9(21-12(8)17)13-18-11(10(16)14(20)19-13)7-4-2-1-3-5-7/h1-6H,(H,18,19,20)
InChIKeyQPBJZBWQLOREAC-UHFFFAOYSA-N
XLogP5.34
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1H-pyrimidin-6-one (CID 136683080) is 5-bromo-2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1H-pyrimidin-6-one is O=c1[nH]c(-c2cc(Br)c(Cl)s2)nc(-c2ccccc2)c1Br.
What is the InChIKey of 5-bromo-2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is QPBJZBWQLOREAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Br2ClN2OS/c15-8-6-9(21-12(8)17)13-18-11(10(16)14(20)19-13)7-4-2-1-3-5-7/h1-6H,(H,18,19,20).
What are the key properties of 5-bromo-2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1H-pyrimidin-6-one?
5-bromo-2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 446.55 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136683080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).