6-(4-bromothiophen-2-yl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-5,6-dihydro-1H-pyrimidin-2-one

C19H16BrN3O2S2 — CID 123824289

IUPAC6-(4-bromothiophen-2-yl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-5,6-dihydro-1H-pyrimidin-2-one
SMILESCOc1ccc(-c2csc(C3C(C)=NC(=O)NC3c3cc(Br)cs3)n2)cc1
InChIInChI=1S/C19H16BrN3O2S2/c1-10-16(17(23-19(24)21-10)15-7-12(20)8-26-15)18-22-14(9-27-18)11-3-5-13(25-2)6-4-11/h3-9,16-17H,1-2H3,(H,23,24)
InChIKeyKBQBIZPYJVYALK-UHFFFAOYSA-N
MW462.39 g/mol
LogP5.65
Rot. Bonds4

About 6-(4-bromothiophen-2-yl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-5,6-dihydro-1H-pyrimidin-2-one

6-(4-bromothiophen-2-yl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-5,6-dihydro-1H-pyrimidin-2-one (PubChem CID 123824289) has the molecular formula C19H16BrN3O2S2 and a molecular weight of 462.39 g/mol. Its IUPAC name is 6-(4-bromothiophen-2-yl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-5,6-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-(4-bromothiophen-2-yl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-5,6-dihydro-1H-pyrimidin-2-one
PubChem CID123824289
Molecular FormulaC19H16BrN3O2S2
Molecular Weight462.39 g/mol
Exact Mass460.99
IUPAC Name6-(4-bromothiophen-2-yl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-5,6-dihydro-1H-pyrimidin-2-one
SMILESCOc1ccc(-c2csc(C3C(C)=NC(=O)NC3c3cc(Br)cs3)n2)cc1
InChIInChI=1S/C19H16BrN3O2S2/c1-10-16(17(23-19(24)21-10)15-7-12(20)8-26-15)18-22-14(9-27-18)11-3-5-13(25-2)6-4-11/h3-9,16-17H,1-2H3,(H,23,24)
InChIKeyKBQBIZPYJVYALK-UHFFFAOYSA-N
XLogP5.65
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.39
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromothiophen-2-yl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-5,6-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 6-(4-bromothiophen-2-yl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-5,6-dihydro-1H-pyrimidin-2-one (CID 123824289) is 6-(4-bromothiophen-2-yl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-5,6-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 6-(4-bromothiophen-2-yl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-5,6-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 6-(4-bromothiophen-2-yl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-5,6-dihydro-1H-pyrimidin-2-one is COc1ccc(-c2csc(C3C(C)=NC(=O)NC3c3cc(Br)cs3)n2)cc1.
What is the InChIKey of 6-(4-bromothiophen-2-yl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-5,6-dihydro-1H-pyrimidin-2-one?
The InChIKey is KBQBIZPYJVYALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O2S2/c1-10-16(17(23-19(24)21-10)15-7-12(20)8-26-15)18-22-14(9-27-18)11-3-5-13(25-2)6-4-11/h3-9,16-17H,1-2H3,(H,23,24).
What are the key properties of 6-(4-bromothiophen-2-yl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-5,6-dihydro-1H-pyrimidin-2-one?
6-(4-bromothiophen-2-yl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-5,6-dihydro-1H-pyrimidin-2-one has a molecular weight of 462.39 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromothiophen-2-yl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-5,6-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 123824289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).