2-[6-(2-bromo-4-fluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]-1,3-thiazole

C13H11BrFN3S — CID 123819344

IUPAC2-[6-(2-bromo-4-fluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]-1,3-thiazole
SMILESFc1ccc(C2CCN=C(c3nccs3)N2)c(Br)c1
InChIInChI=1S/C13H11BrFN3S/c14-10-7-8(15)1-2-9(10)11-3-4-16-12(18-11)13-17-5-6-19-13/h1-2,5-7,11H,3-4H2,(H,16,18)
InChIKeyLGBOGRKVBSFCCR-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.53
Rot. Bonds2

About 2-[6-(2-bromo-4-fluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]-1,3-thiazole

2-[6-(2-bromo-4-fluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]-1,3-thiazole (PubChem CID 123819344) has the molecular formula C13H11BrFN3S and a molecular weight of 340.22 g/mol. Its IUPAC name is 2-[6-(2-bromo-4-fluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[6-(2-bromo-4-fluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]-1,3-thiazole
PubChem CID123819344
Molecular FormulaC13H11BrFN3S
Molecular Weight340.22 g/mol
Exact Mass338.98
IUPAC Name2-[6-(2-bromo-4-fluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]-1,3-thiazole
SMILESFc1ccc(C2CCN=C(c3nccs3)N2)c(Br)c1
InChIInChI=1S/C13H11BrFN3S/c14-10-7-8(15)1-2-9(10)11-3-4-16-12(18-11)13-17-5-6-19-13/h1-2,5-7,11H,3-4H2,(H,16,18)
InChIKeyLGBOGRKVBSFCCR-UHFFFAOYSA-N
XLogP3.53
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-bromo-4-fluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]-1,3-thiazole?
The IUPAC name of 2-[6-(2-bromo-4-fluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]-1,3-thiazole (CID 123819344) is 2-[6-(2-bromo-4-fluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-[6-(2-bromo-4-fluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]-1,3-thiazole?
The canonical SMILES for 2-[6-(2-bromo-4-fluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]-1,3-thiazole is Fc1ccc(C2CCN=C(c3nccs3)N2)c(Br)c1.
What is the InChIKey of 2-[6-(2-bromo-4-fluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]-1,3-thiazole?
The InChIKey is LGBOGRKVBSFCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3S/c14-10-7-8(15)1-2-9(10)11-3-4-16-12(18-11)13-17-5-6-19-13/h1-2,5-7,11H,3-4H2,(H,16,18).
What are the key properties of 2-[6-(2-bromo-4-fluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]-1,3-thiazole?
2-[6-(2-bromo-4-fluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]-1,3-thiazole has a molecular weight of 340.22 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-bromo-4-fluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]-1,3-thiazole is sourced from PubChem (CID 123819344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).