4-(1-benzothiophen-7-yl)-6-chloro-5-methyl-2-propan-2-ylpyrimidine

C16H15ClN2S — CID 81148213

IUPAC4-(1-benzothiophen-7-yl)-6-chloro-5-methyl-2-propan-2-ylpyrimidine
SMILESCc1c(Cl)nc(C(C)C)nc1-c1cccc2ccsc12
InChIInChI=1S/C16H15ClN2S/c1-9(2)16-18-13(10(3)15(17)19-16)12-6-4-5-11-7-8-20-14(11)12/h4-9H,1-3H3
InChIKeyNBOHMWVHLRGHOD-UHFFFAOYSA-N
MW302.83 g/mol
LogP5.44
Rot. Bonds2

About 4-(1-benzothiophen-7-yl)-6-chloro-5-methyl-2-propan-2-ylpyrimidine

4-(1-benzothiophen-7-yl)-6-chloro-5-methyl-2-propan-2-ylpyrimidine (PubChem CID 81148213) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 4-(1-benzothiophen-7-yl)-6-chloro-5-methyl-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-(1-benzothiophen-7-yl)-6-chloro-5-methyl-2-propan-2-ylpyrimidine
PubChem CID81148213
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Name4-(1-benzothiophen-7-yl)-6-chloro-5-methyl-2-propan-2-ylpyrimidine
SMILESCc1c(Cl)nc(C(C)C)nc1-c1cccc2ccsc12
InChIInChI=1S/C16H15ClN2S/c1-9(2)16-18-13(10(3)15(17)19-16)12-6-4-5-11-7-8-20-14(11)12/h4-9H,1-3H3
InChIKeyNBOHMWVHLRGHOD-UHFFFAOYSA-N
XLogP5.44
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.83
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(1-benzothiophen-7-yl)-N,5-dimethyl-2-propan-2-ylpyrimidin-4-amine
CID 81128376
4-chloro-6-(2,3-dimethylphenyl)-5-methyl-2-propan-2-ylpyrimidine
CID 80975464
4-(1-benzothiophen-7-yl)-2-chloro-5-methylpyrimidine
CID 81147667
4-chloro-6-(2,3-dihydro-1-benzofuran-7-yl)-5-methyl-2-propan-2-ylpyrimidine
CID 114747119
3-(1-benzothiophen-7-yl)-5,6-dimethylpyrazin-2-amine
CID 81148217
4-chloro-6-(2-chloro-5-fluorophenyl)-5-methyl-2-propan-2-ylpyrimidine
CID 105396018
4-chloro-6-(5-fluoro-2-methylphenyl)-5-methyl-2-propan-2-ylpyrimidine
CID 80975455
3-(1-benzothiophen-7-yl)-6-chloropyridazine
CID 81148471
2-(1-benzothiophen-7-yl)-6-chloropyridine
CID 81148344
4-chloro-6-(2,5-dimethoxyphenyl)-5-methyl-2-propan-2-ylpyrimidine
CID 80970109
6-(2,3-dichlorophenyl)-N,5-dimethyl-2-propan-2-ylpyrimidin-4-amine
CID 80975407
4-chloro-6-(3,4-difluorophenyl)-5-methyl-2-propan-2-ylpyrimidine
CID 80975705

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-7-yl)-6-chloro-5-methyl-2-propan-2-ylpyrimidine?
The IUPAC name of 4-(1-benzothiophen-7-yl)-6-chloro-5-methyl-2-propan-2-ylpyrimidine (CID 81148213) is 4-(1-benzothiophen-7-yl)-6-chloro-5-methyl-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-(1-benzothiophen-7-yl)-6-chloro-5-methyl-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-(1-benzothiophen-7-yl)-6-chloro-5-methyl-2-propan-2-ylpyrimidine is Cc1c(Cl)nc(C(C)C)nc1-c1cccc2ccsc12.
What is the InChIKey of 4-(1-benzothiophen-7-yl)-6-chloro-5-methyl-2-propan-2-ylpyrimidine?
The InChIKey is NBOHMWVHLRGHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S/c1-9(2)16-18-13(10(3)15(17)19-16)12-6-4-5-11-7-8-20-14(11)12/h4-9H,1-3H3.
What are the key properties of 4-(1-benzothiophen-7-yl)-6-chloro-5-methyl-2-propan-2-ylpyrimidine?
4-(1-benzothiophen-7-yl)-6-chloro-5-methyl-2-propan-2-ylpyrimidine has a molecular weight of 302.83 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-7-yl)-6-chloro-5-methyl-2-propan-2-ylpyrimidine is sourced from PubChem (CID 81148213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).