2-bromo-4-(3,4-dihydro-2H-thiochromen-6-yl)-6-methylpyrimidine

C14H13BrN2S — CID 116897312

IUPAC2-bromo-4-(3,4-dihydro-2H-thiochromen-6-yl)-6-methylpyrimidine
SMILESCc1cc(-c2ccc3c(c2)CCCS3)nc(Br)n1
InChIInChI=1S/C14H13BrN2S/c1-9-7-12(17-14(15)16-9)10-4-5-13-11(8-10)3-2-6-18-13/h4-5,7-8H,2-3,6H2,1H3
InChIKeyRYAUVLDAZOHGBX-UHFFFAOYSA-N
MW321.24 g/mol
LogP4.25
Rot. Bonds1

About 2-bromo-4-(3,4-dihydro-2H-thiochromen-6-yl)-6-methylpyrimidine

2-bromo-4-(3,4-dihydro-2H-thiochromen-6-yl)-6-methylpyrimidine (PubChem CID 116897312) has the molecular formula C14H13BrN2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 2-bromo-4-(3,4-dihydro-2H-thiochromen-6-yl)-6-methylpyrimidine.

Molecular Properties

Compound Name2-bromo-4-(3,4-dihydro-2H-thiochromen-6-yl)-6-methylpyrimidine
PubChem CID116897312
Molecular FormulaC14H13BrN2S
Molecular Weight321.24 g/mol
Exact Mass320.00
IUPAC Name2-bromo-4-(3,4-dihydro-2H-thiochromen-6-yl)-6-methylpyrimidine
SMILESCc1cc(-c2ccc3c(c2)CCCS3)nc(Br)n1
InChIInChI=1S/C14H13BrN2S/c1-9-7-12(17-14(15)16-9)10-4-5-13-11(8-10)3-2-6-18-13/h4-5,7-8H,2-3,6H2,1H3
InChIKeyRYAUVLDAZOHGBX-UHFFFAOYSA-N
XLogP4.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-2-amine
CID 116832451
6-(2-bromo-6-methylpyrimidin-4-yl)-3,4-dihydro-1H-quinolin-2-one
CID 116897256
6-(3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-4-carbaldehyde
CID 116857789
[4-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazol-5-yl]methanamine
CID 84606128
5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazole
CID 116869078
2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine
CID 116897223
6-(bromomethyl)-3,4-dihydro-2H-thiochromene
CID 116932395
2-[4-[3-(3,4-dihydro-2H-thiochromen-6-yl)phenyl]-2-propan-2-yl-1H-imidazol-5-yl]-6-methylpyridine
CID 69350797
2-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-thiazole-4-carbonitrile
CID 116889966
5-(2-bromo-6-methylpyrimidin-4-yl)-1-methylbenzimidazole
CID 116897305
2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-trimethylsilane
CID 150445494
3-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)oxetane
CID 116876438

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,4-dihydro-2H-thiochromen-6-yl)-6-methylpyrimidine?
The IUPAC name of 2-bromo-4-(3,4-dihydro-2H-thiochromen-6-yl)-6-methylpyrimidine (CID 116897312) is 2-bromo-4-(3,4-dihydro-2H-thiochromen-6-yl)-6-methylpyrimidine.
What is the SMILES notation for 2-bromo-4-(3,4-dihydro-2H-thiochromen-6-yl)-6-methylpyrimidine?
The canonical SMILES for 2-bromo-4-(3,4-dihydro-2H-thiochromen-6-yl)-6-methylpyrimidine is Cc1cc(-c2ccc3c(c2)CCCS3)nc(Br)n1.
What is the InChIKey of 2-bromo-4-(3,4-dihydro-2H-thiochromen-6-yl)-6-methylpyrimidine?
The InChIKey is RYAUVLDAZOHGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2S/c1-9-7-12(17-14(15)16-9)10-4-5-13-11(8-10)3-2-6-18-13/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 2-bromo-4-(3,4-dihydro-2H-thiochromen-6-yl)-6-methylpyrimidine?
2-bromo-4-(3,4-dihydro-2H-thiochromen-6-yl)-6-methylpyrimidine has a molecular weight of 321.24 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,4-dihydro-2H-thiochromen-6-yl)-6-methylpyrimidine is sourced from PubChem (CID 116897312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).