ethyl 1,2-bis(4-chloro-2-methylsulfonylpyrimidin-5-yl)cyclopropane-1-carboxylate

C16H16Cl2N4O6S2 — CID 175212031

IUPACethyl 1,2-bis(4-chloro-2-methylsulfonylpyrimidin-5-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2cnc(S(C)(=O)=O)nc2Cl)CC1c1cnc(S(C)(=O)=O)nc1Cl
InChIInChI=1S/C16H16Cl2N4O6S2/c1-4-28-13(23)16(10-7-20-15(22-12(10)18)30(3,26)27)5-9(16)8-6-19-14(21-11(8)17)29(2,24)25/h6-7,9H,4-5H2,1-3H3
InChIKeyWTCOHFKIPJWXHP-UHFFFAOYSA-N
MW495.37 g/mol
LogP1.37
Rot. Bonds6

About ethyl 1,2-bis(4-chloro-2-methylsulfonylpyrimidin-5-yl)cyclopropane-1-carboxylate

ethyl 1,2-bis(4-chloro-2-methylsulfonylpyrimidin-5-yl)cyclopropane-1-carboxylate (PubChem CID 175212031) has the molecular formula C16H16Cl2N4O6S2 and a molecular weight of 495.37 g/mol. Its IUPAC name is ethyl 1,2-bis(4-chloro-2-methylsulfonylpyrimidin-5-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1,2-bis(4-chloro-2-methylsulfonylpyrimidin-5-yl)cyclopropane-1-carboxylate
PubChem CID175212031
Molecular FormulaC16H16Cl2N4O6S2
Molecular Weight495.37 g/mol
Exact Mass493.99
IUPAC Nameethyl 1,2-bis(4-chloro-2-methylsulfonylpyrimidin-5-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2cnc(S(C)(=O)=O)nc2Cl)CC1c1cnc(S(C)(=O)=O)nc1Cl
InChIInChI=1S/C16H16Cl2N4O6S2/c1-4-28-13(23)16(10-7-20-15(22-12(10)18)30(3,26)27)5-9(16)8-6-19-14(21-11(8)17)29(2,24)25/h6-7,9H,4-5H2,1-3H3
InChIKeyWTCOHFKIPJWXHP-UHFFFAOYSA-N
XLogP1.37
TPSA146.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 5-methyl-2-methylsulfonylpyrimidine-4-carboxylate
CID 167884840
ethyl 2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-3-hydroxy-2-methylpropanoate
CID 176916292
ethane;ethyl 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)cyclopropane-1-carboxylate
CID 176918998
2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)ethanamine
CID 83852624
cis-ethyl (1S,2S)-2-(6-chloropyrimidin-4-yl)-1-ethylcyclopropane-1-carboxylate
CID 170693912
ethyl 3-chloro-5-methylpyrazine-2-carboxylate
CID 131280462
ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate
CID 157385640
diethyl 1-(3-chlorophenyl)cyclopropane-1,2-dicarboxylate
CID 12719751
diethyl 2-methylsulfonylcyclopropane-1,1-dicarboxylate
CID 102568908
diethyl (2R)-2-methylsulfonylcyclopropane-1,1-dicarboxylate
CID 99998367
ethyl 3,5-dichloropyrazine-2-carboxylate
CID 53419466
diethyl 2-(4-chlorophenyl)sulfonylcyclopropane-1,1-dicarboxylate
CID 102569031

Frequently Asked Questions

What is the IUPAC name of ethyl 1,2-bis(4-chloro-2-methylsulfonylpyrimidin-5-yl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1,2-bis(4-chloro-2-methylsulfonylpyrimidin-5-yl)cyclopropane-1-carboxylate (CID 175212031) is ethyl 1,2-bis(4-chloro-2-methylsulfonylpyrimidin-5-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1,2-bis(4-chloro-2-methylsulfonylpyrimidin-5-yl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1,2-bis(4-chloro-2-methylsulfonylpyrimidin-5-yl)cyclopropane-1-carboxylate is CCOC(=O)C1(c2cnc(S(C)(=O)=O)nc2Cl)CC1c1cnc(S(C)(=O)=O)nc1Cl.
What is the InChIKey of ethyl 1,2-bis(4-chloro-2-methylsulfonylpyrimidin-5-yl)cyclopropane-1-carboxylate?
The InChIKey is WTCOHFKIPJWXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O6S2/c1-4-28-13(23)16(10-7-20-15(22-12(10)18)30(3,26)27)5-9(16)8-6-19-14(21-11(8)17)29(2,24)25/h6-7,9H,4-5H2,1-3H3.
What are the key properties of ethyl 1,2-bis(4-chloro-2-methylsulfonylpyrimidin-5-yl)cyclopropane-1-carboxylate?
ethyl 1,2-bis(4-chloro-2-methylsulfonylpyrimidin-5-yl)cyclopropane-1-carboxylate has a molecular weight of 495.37 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2-bis(4-chloro-2-methylsulfonylpyrimidin-5-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 175212031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).