tert-butyl 4-chloro-5-(2-chlorocyclohexa-2,4-dien-1-yl)sulfanyl-6-methylpyrimidine-2-carboxylate

C16H18Cl2N2O2S — CID 146239645

IUPACtert-butyl 4-chloro-5-(2-chlorocyclohexa-2,4-dien-1-yl)sulfanyl-6-methylpyrimidine-2-carboxylate
SMILESCc1nc(C(=O)OC(C)(C)C)nc(Cl)c1SC1CC=CC=C1Cl
InChIInChI=1S/C16H18Cl2N2O2S/c1-9-12(23-11-8-6-5-7-10(11)17)13(18)20-14(19-9)15(21)22-16(2,3)4/h5-7,11H,8H2,1-4H3
InChIKeyMVJJWBVFEXVNQK-UHFFFAOYSA-N
MW373.31 g/mol
LogP4.94
Rot. Bonds3

About tert-butyl 4-chloro-5-(2-chlorocyclohexa-2,4-dien-1-yl)sulfanyl-6-methylpyrimidine-2-carboxylate

tert-butyl 4-chloro-5-(2-chlorocyclohexa-2,4-dien-1-yl)sulfanyl-6-methylpyrimidine-2-carboxylate (PubChem CID 146239645) has the molecular formula C16H18Cl2N2O2S and a molecular weight of 373.31 g/mol. Its IUPAC name is tert-butyl 4-chloro-5-(2-chlorocyclohexa-2,4-dien-1-yl)sulfanyl-6-methylpyrimidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-5-(2-chlorocyclohexa-2,4-dien-1-yl)sulfanyl-6-methylpyrimidine-2-carboxylate
PubChem CID146239645
Molecular FormulaC16H18Cl2N2O2S
Molecular Weight373.31 g/mol
Exact Mass372.05
IUPAC Nametert-butyl 4-chloro-5-(2-chlorocyclohexa-2,4-dien-1-yl)sulfanyl-6-methylpyrimidine-2-carboxylate
SMILESCc1nc(C(=O)OC(C)(C)C)nc(Cl)c1SC1CC=CC=C1Cl
InChIInChI=1S/C16H18Cl2N2O2S/c1-9-12(23-11-8-6-5-7-10(11)17)13(18)20-14(19-9)15(21)22-16(2,3)4/h5-7,11H,8H2,1-4H3
InChIKeyMVJJWBVFEXVNQK-UHFFFAOYSA-N
XLogP4.94
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-chloro-5-iodo-6-methylpyrimidine-2-carboxylate
CID 142395216
azane;ditert-butyl 6-methylpyrimidine-2,4-dicarboxylate
CID 174755008
tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 172818314
tert-butyl 3,5-dibromo-4-methylbenzoate
CID 118703544
ditert-butyl 3-bromopyridine-2,6-dicarboxylate
CID 134117117
tert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
CID 71303102
tert-butyl 6H-1,4-benzodiazepine-5-carboxylate
CID 172713358
tert-butyl 5-bromo-4-methylpyridine-2-carboxylate
CID 131612137
tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301793
tert-butyl 6-chloropyridine-2-carboxylate
CID 53217451
tert-butyl 5-methyl-1,3,4-oxadiazole-2-carboxylate
CID 132534767
tert-butyl 6-amino-7H-purine-2-carboxylate
CID 135336272

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-5-(2-chlorocyclohexa-2,4-dien-1-yl)sulfanyl-6-methylpyrimidine-2-carboxylate?
The IUPAC name of tert-butyl 4-chloro-5-(2-chlorocyclohexa-2,4-dien-1-yl)sulfanyl-6-methylpyrimidine-2-carboxylate (CID 146239645) is tert-butyl 4-chloro-5-(2-chlorocyclohexa-2,4-dien-1-yl)sulfanyl-6-methylpyrimidine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-5-(2-chlorocyclohexa-2,4-dien-1-yl)sulfanyl-6-methylpyrimidine-2-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-5-(2-chlorocyclohexa-2,4-dien-1-yl)sulfanyl-6-methylpyrimidine-2-carboxylate is Cc1nc(C(=O)OC(C)(C)C)nc(Cl)c1SC1CC=CC=C1Cl.
What is the InChIKey of tert-butyl 4-chloro-5-(2-chlorocyclohexa-2,4-dien-1-yl)sulfanyl-6-methylpyrimidine-2-carboxylate?
The InChIKey is MVJJWBVFEXVNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O2S/c1-9-12(23-11-8-6-5-7-10(11)17)13(18)20-14(19-9)15(21)22-16(2,3)4/h5-7,11H,8H2,1-4H3.
What are the key properties of tert-butyl 4-chloro-5-(2-chlorocyclohexa-2,4-dien-1-yl)sulfanyl-6-methylpyrimidine-2-carboxylate?
tert-butyl 4-chloro-5-(2-chlorocyclohexa-2,4-dien-1-yl)sulfanyl-6-methylpyrimidine-2-carboxylate has a molecular weight of 373.31 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-5-(2-chlorocyclohexa-2,4-dien-1-yl)sulfanyl-6-methylpyrimidine-2-carboxylate is sourced from PubChem (CID 146239645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).