2-[(4R)-4-(2-bromo-4-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl]-1,3-thiazole

C14H13BrFN3S — CID 126756639

IUPAC2-[(4R)-4-(2-bromo-4-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl]-1,3-thiazole
SMILESCN1CC[C@H](c2ccc(F)cc2Br)N=C1c1nccs1
InChIInChI=1S/C14H13BrFN3S/c1-19-6-4-12(10-3-2-9(16)8-11(10)15)18-13(19)14-17-5-7-20-14/h2-3,5,7-8,12H,4,6H2,1H3/t12-/m1/s1
InChIKeyNHIGCEWRMDVLKW-GFCCVEGCSA-N
MW354.25 g/mol
LogP3.87
Rot. Bonds2

About 2-[(4R)-4-(2-bromo-4-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl]-1,3-thiazole

2-[(4R)-4-(2-bromo-4-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl]-1,3-thiazole (PubChem CID 126756639) has the molecular formula C14H13BrFN3S and a molecular weight of 354.25 g/mol. Its IUPAC name is 2-[(4R)-4-(2-bromo-4-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(4R)-4-(2-bromo-4-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl]-1,3-thiazole
PubChem CID126756639
Molecular FormulaC14H13BrFN3S
Molecular Weight354.25 g/mol
Exact Mass353.00
IUPAC Name2-[(4R)-4-(2-bromo-4-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl]-1,3-thiazole
SMILESCN1CC[C@H](c2ccc(F)cc2Br)N=C1c1nccs1
InChIInChI=1S/C14H13BrFN3S/c1-19-6-4-12(10-3-2-9(16)8-11(10)15)18-13(19)14-17-5-7-20-14/h2-3,5,7-8,12H,4,6H2,1H3/t12-/m1/s1
InChIKeyNHIGCEWRMDVLKW-GFCCVEGCSA-N
XLogP3.87
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(2-bromo-4-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl]-1,3-thiazole?
The IUPAC name of 2-[(4R)-4-(2-bromo-4-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl]-1,3-thiazole (CID 126756639) is 2-[(4R)-4-(2-bromo-4-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-[(4R)-4-(2-bromo-4-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl]-1,3-thiazole?
The canonical SMILES for 2-[(4R)-4-(2-bromo-4-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl]-1,3-thiazole is CN1CC[C@H](c2ccc(F)cc2Br)N=C1c1nccs1.
What is the InChIKey of 2-[(4R)-4-(2-bromo-4-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl]-1,3-thiazole?
The InChIKey is NHIGCEWRMDVLKW-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H13BrFN3S/c1-19-6-4-12(10-3-2-9(16)8-11(10)15)18-13(19)14-17-5-7-20-14/h2-3,5,7-8,12H,4,6H2,1H3/t12-/m1/s1.
What are the key properties of 2-[(4R)-4-(2-bromo-4-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl]-1,3-thiazole?
2-[(4R)-4-(2-bromo-4-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl]-1,3-thiazole has a molecular weight of 354.25 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-(2-bromo-4-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl]-1,3-thiazole is sourced from PubChem (CID 126756639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).