4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide

C12H18ClN3O2S — CID 103739604

IUPAC4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide
SMILESCCc1nc(Cl)c(C)c(N2CCCS(=O)(=O)CC2)n1
InChIInChI=1S/C12H18ClN3O2S/c1-3-10-14-11(13)9(2)12(15-10)16-5-4-7-19(17,18)8-6-16/h3-8H2,1-2H3
InChIKeyOFLIPKXEGWRZAM-UHFFFAOYSA-N
MW303.82 g/mol
LogP1.63
Rot. Bonds2

About 4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide

4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide (PubChem CID 103739604) has the molecular formula C12H18ClN3O2S and a molecular weight of 303.82 g/mol. Its IUPAC name is 4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide
PubChem CID103739604
Molecular FormulaC12H18ClN3O2S
Molecular Weight303.82 g/mol
Exact Mass303.08
IUPAC Name4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide
SMILESCCc1nc(Cl)c(C)c(N2CCCS(=O)(=O)CC2)n1
InChIInChI=1S/C12H18ClN3O2S/c1-3-10-14-11(13)9(2)12(15-10)16-5-4-7-19(17,18)8-6-16/h3-8H2,1-2H3
InChIKeyOFLIPKXEGWRZAM-UHFFFAOYSA-N
XLogP1.63
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide (CID 103739604) is 4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide is CCc1nc(Cl)c(C)c(N2CCCS(=O)(=O)CC2)n1.
What is the InChIKey of 4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide?
The InChIKey is OFLIPKXEGWRZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2S/c1-3-10-14-11(13)9(2)12(15-10)16-5-4-7-19(17,18)8-6-16/h3-8H2,1-2H3.
What are the key properties of 4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide?
4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide has a molecular weight of 303.82 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 103739604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).