3-(2,5-dichloropyrimidin-4-yl)-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide

C13H10Cl2N4O2S — CID 167014276

IUPAC3-(2,5-dichloropyrimidin-4-yl)-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide
SMILESO=S1(=O)N2CCCc3cccc(c32)N1c1nc(Cl)ncc1Cl
InChIInChI=1S/C13H10Cl2N4O2S/c14-9-7-16-13(15)17-12(9)19-10-5-1-3-8-4-2-6-18(11(8)10)22(19,20)21/h1,3,5,7H,2,4,6H2
InChIKeyAQZZNGVKLYVBQF-UHFFFAOYSA-N
MW357.22 g/mol
LogP2.93
Rot. Bonds1

About 3-(2,5-dichloropyrimidin-4-yl)-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide

3-(2,5-dichloropyrimidin-4-yl)-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide (PubChem CID 167014276) has the molecular formula C13H10Cl2N4O2S and a molecular weight of 357.22 g/mol. Its IUPAC name is 3-(2,5-dichloropyrimidin-4-yl)-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide.

Molecular Properties

Compound Name3-(2,5-dichloropyrimidin-4-yl)-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide
PubChem CID167014276
Molecular FormulaC13H10Cl2N4O2S
Molecular Weight357.22 g/mol
Exact Mass355.99
IUPAC Name3-(2,5-dichloropyrimidin-4-yl)-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide
SMILESO=S1(=O)N2CCCc3cccc(c32)N1c1nc(Cl)ncc1Cl
InChIInChI=1S/C13H10Cl2N4O2S/c14-9-7-16-13(15)17-12(9)19-10-5-1-3-8-4-2-6-18(11(8)10)22(19,20)21/h1,3,5,7H,2,4,6H2
InChIKeyAQZZNGVKLYVBQF-UHFFFAOYSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2,5-dichloropyrimidin-4-yl)-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide with MolForge

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Related Compounds

3-(2,5-dichloropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
CID 79631998
2-(2,5-dichloropyrimidin-4-yl)-1,3-dihydroisoindole
CID 79632513
1-(2,5-dichloropyrimidin-4-yl)-4-methyl-1,4-diazepane
CID 79632687
3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-2lambda6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide
CID 19888455
1-(2,5-dichloropyrimidin-4-yl)-3,3-dimethyl-2H-indole
CID 158203090
5-(2,5-dichloropyrimidin-4-yl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 79633122
1-(2,5-dichloropyrimidin-4-yl)-N-methylpiperidine-2-carboxamide
CID 79632083
5-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-4-carboxylic acid
CID 16773754
(1S,4S)-5-(2,5-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 118351904
2,5-dichloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
CID 79633439
1-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)ethenyl hypochlorite
CID 69431777
1-(2,5-dichlorophenyl)sulfonyl-8-fluoro-3,4-dihydro-2H-quinoline
CID 24656900

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichloropyrimidin-4-yl)-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide?
The IUPAC name of 3-(2,5-dichloropyrimidin-4-yl)-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide (CID 167014276) is 3-(2,5-dichloropyrimidin-4-yl)-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide.
What is the SMILES notation for 3-(2,5-dichloropyrimidin-4-yl)-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide?
The canonical SMILES for 3-(2,5-dichloropyrimidin-4-yl)-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide is O=S1(=O)N2CCCc3cccc(c32)N1c1nc(Cl)ncc1Cl.
What is the InChIKey of 3-(2,5-dichloropyrimidin-4-yl)-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide?
The InChIKey is AQZZNGVKLYVBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4O2S/c14-9-7-16-13(15)17-12(9)19-10-5-1-3-8-4-2-6-18(11(8)10)22(19,20)21/h1,3,5,7H,2,4,6H2.
What are the key properties of 3-(2,5-dichloropyrimidin-4-yl)-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide?
3-(2,5-dichloropyrimidin-4-yl)-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide has a molecular weight of 357.22 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichloropyrimidin-4-yl)-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide is sourced from PubChem (CID 167014276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).