ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[(4-methylphenyl)sulfonylmethyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;1-[(4-methylphenyl)sulfonylmethyl]cyclobutan-1-amine;hydrochloride

C39H49Cl2N5O8S2 — CID 159917355

IUPACethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[(4-methylphenyl)sulfonylmethyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;1-[(4-methylphenyl)sulfonylmethyl]cyclobutan-1-amine;hydrochloride
SMILESCCOC(=O)c1cnc(CC2(CS(=O)(=O)c3ccc(C)cc3)CCC2)nc1.CCOC(=O)c1cnc(Cl)nc1.Cc1ccc(S(=O)(=O)CC2(N)CCC2)cc1.Cl
InChIInChI=1S/C20H24N2O4S.C12H17NO2S.C7H7ClN2O2.ClH/c1-3-26-19(23)16-12-21-18(22-13-16)11-20(9-4-10-20)14-27(24,25)17-7-5-15(2)6-8-17;1-10-3-5-11(6-4-10)16(14,15)9-12(13)7-2-8-12;1-2-12-6(11)5-3-9-7(8)10-4-5;/h5-8,12-13H,3-4,9-11,14H2,1-2H3;3-6H,2,7-9,13H2,1H3;3-4H,2H2,1H3;1H
InChIKeyKEMXCKGJWZCJPE-UHFFFAOYSA-N
MW850.89 g/mol
LogP6.53
Rot. Bonds12

About ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[(4-methylphenyl)sulfonylmethyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;1-[(4-methylphenyl)sulfonylmethyl]cyclobutan-1-amine;hydrochloride

ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[(4-methylphenyl)sulfonylmethyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;1-[(4-methylphenyl)sulfonylmethyl]cyclobutan-1-amine;hydrochloride (PubChem CID 159917355) has the molecular formula C39H49Cl2N5O8S2 and a molecular weight of 850.89 g/mol. Its IUPAC name is ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[(4-methylphenyl)sulfonylmethyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;1-[(4-methylphenyl)sulfonylmethyl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Nameethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[(4-methylphenyl)sulfonylmethyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;1-[(4-methylphenyl)sulfonylmethyl]cyclobutan-1-amine;hydrochloride
PubChem CID159917355
Molecular FormulaC39H49Cl2N5O8S2
Molecular Weight850.89 g/mol
Exact Mass849.24
IUPAC Nameethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[(4-methylphenyl)sulfonylmethyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;1-[(4-methylphenyl)sulfonylmethyl]cyclobutan-1-amine;hydrochloride
SMILESCCOC(=O)c1cnc(CC2(CS(=O)(=O)c3ccc(C)cc3)CCC2)nc1.CCOC(=O)c1cnc(Cl)nc1.Cc1ccc(S(=O)(=O)CC2(N)CCC2)cc1.Cl
InChIInChI=1S/C20H24N2O4S.C12H17NO2S.C7H7ClN2O2.ClH/c1-3-26-19(23)16-12-21-18(22-13-16)11-20(9-4-10-20)14-27(24,25)17-7-5-15(2)6-8-17;1-10-3-5-11(6-4-10)16(14,15)9-12(13)7-2-8-12;1-2-12-6(11)5-3-9-7(8)10-4-5;/h5-8,12-13H,3-4,9-11,14H2,1-2H3;3-6H,2,7-9,13H2,1H3;3-4H,2H2,1H3;1H
InChIKeyKEMXCKGJWZCJPE-UHFFFAOYSA-N
XLogP6.53
TPSA198.46 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.89
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[(4-methylphenyl)sulfonylmethyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;1-[(4-methylphenyl)sulfonylmethyl]cyclobutan-1-amine;hydrochloride with MolForge

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Related Compounds

ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylcyclopentyl)methyl]pyrimidine-5-carboxylate;1-phenylcyclopentan-1-amine;hydrochloride
CID 158541933
1-(2,4-difluorophenyl)cyclopropan-1-amine;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]pyrimidine-5-carboxylate;hydrochloride
CID 158097118
ethyl 2-[(1-phenylcyclopropyl)methyl]pyrimidine-5-carboxylate
CID 159864160
2-amino-1-[2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate
CID 160810535
ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]methyl]pyrimidine-5-carboxylate
CID 158684057
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 2-[[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate;propyl 2-chloropyrimidine-5-carboxylate
CID 145295771
1-[(3,4-dichlorophenyl)sulfonylmethyl]cyclopropan-1-amine;hydrochloride
CID 164606977
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-ol
CID 67174130
ethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129032933
magnesium;carbanide;N-cyclohexylidene-2-methylpropane-2-sulfinamide;N-cyclohexyl-2-methylpropane-2-sulfinamide;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-methylcyclohexyl)methyl]pyrimidine-5-carboxylate;hydroxylamine;2-hydroxy-1-[2-[(1-methylcyclohexyl)methyl]pyrimidin-5-yl]ethanone;1-methylcyclohexan-1-amine;bromide;hydrochloride
CID 161489079

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[(4-methylphenyl)sulfonylmethyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;1-[(4-methylphenyl)sulfonylmethyl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[(4-methylphenyl)sulfonylmethyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;1-[(4-methylphenyl)sulfonylmethyl]cyclobutan-1-amine;hydrochloride (CID 159917355) is ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[(4-methylphenyl)sulfonylmethyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;1-[(4-methylphenyl)sulfonylmethyl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[(4-methylphenyl)sulfonylmethyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;1-[(4-methylphenyl)sulfonylmethyl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[(4-methylphenyl)sulfonylmethyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;1-[(4-methylphenyl)sulfonylmethyl]cyclobutan-1-amine;hydrochloride is CCOC(=O)c1cnc(CC2(CS(=O)(=O)c3ccc(C)cc3)CCC2)nc1.CCOC(=O)c1cnc(Cl)nc1.Cc1ccc(S(=O)(=O)CC2(N)CCC2)cc1.Cl.
What is the InChIKey of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[(4-methylphenyl)sulfonylmethyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;1-[(4-methylphenyl)sulfonylmethyl]cyclobutan-1-amine;hydrochloride?
The InChIKey is KEMXCKGJWZCJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S.C12H17NO2S.C7H7ClN2O2.ClH/c1-3-26-19(23)16-12-21-18(22-13-16)11-20(9-4-10-20)14-27(24,25)17-7-5-15(2)6-8-17;1-10-3-5-11(6-4-10)16(14,15)9-12(13)7-2-8-12;1-2-12-6(11)5-3-9-7(8)10-4-5;/h5-8,12-13H,3-4,9-11,14H2,1-2H3;3-6H,2,7-9,13H2,1H3;3-4H,2H2,1H3;1H.
What are the key properties of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[(4-methylphenyl)sulfonylmethyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;1-[(4-methylphenyl)sulfonylmethyl]cyclobutan-1-amine;hydrochloride?
ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[(4-methylphenyl)sulfonylmethyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;1-[(4-methylphenyl)sulfonylmethyl]cyclobutan-1-amine;hydrochloride has a molecular weight of 850.89 g/mol, XLogP of 6.53, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[(4-methylphenyl)sulfonylmethyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;1-[(4-methylphenyl)sulfonylmethyl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 159917355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).