thiophen-2-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate

C13H13ClN2O2S — CID 62047338

IUPACthiophen-2-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
SMILESCC(C)c1ncc(Cl)c(C(=O)OCc2cccs2)n1
InChIInChI=1S/C13H13ClN2O2S/c1-8(2)12-15-6-10(14)11(16-12)13(17)18-7-9-4-3-5-19-9/h3-6,8H,7H2,1-2H3
InChIKeyGCULLVCENVHQCS-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.67
Rot. Bonds4

About thiophen-2-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate

thiophen-2-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate (PubChem CID 62047338) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is thiophen-2-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
PubChem CID62047338
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Namethiophen-2-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
SMILESCC(C)c1ncc(Cl)c(C(=O)OCc2cccs2)n1
InChIInChI=1S/C13H13ClN2O2S/c1-8(2)12-15-6-10(14)11(16-12)13(17)18-7-9-4-3-5-19-9/h3-6,8H,7H2,1-2H3
InChIKeyGCULLVCENVHQCS-UHFFFAOYSA-N
XLogP3.67
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-propan-2-yl-N-(2-thiophen-2-ylethyl)pyrimidine-4-carboxamide
CID 47459215
(4-bromophenyl)methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
CID 78980771
5-chloro-2-propan-2-yl-N-(1-thiophen-2-ylethyl)pyrimidine-4-carboxamide
CID 47459211
thiophen-2-ylmethyl 6-chloropyridine-2-carboxylate
CID 63840046
[2-propan-2-yl-5-(thiophen-2-ylmethoxy)pyrimidin-4-yl]methanamine
CID 62321741
1-chloroethyl thiophen-2-ylmethyl carbonate
CID 19937872
thiophen-2-ylmethyl 5-bromo-2-chloropyridine-3-carboxylate
CID 62867303
N'-acetyl-5-chloro-2-propan-2-ylpyrimidine-4-carbohydrazide
CID 62047155
5-chloro-N,N-bis(2-methylpropyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 62015370
5-chloro-4-(thiophen-2-ylmethoxy)pyrimidin-2-amine
CID 80872356
5-chloro-N-ethyl-N-phenyl-2-propan-2-ylpyrimidine-4-carboxamide
CID 62020747
5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 102904944

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
The IUPAC name of thiophen-2-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate (CID 62047338) is thiophen-2-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate.
What is the SMILES notation for thiophen-2-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
The canonical SMILES for thiophen-2-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate is CC(C)c1ncc(Cl)c(C(=O)OCc2cccs2)n1.
What is the InChIKey of thiophen-2-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
The InChIKey is GCULLVCENVHQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-8(2)12-15-6-10(14)11(16-12)13(17)18-7-9-4-3-5-19-9/h3-6,8H,7H2,1-2H3.
What are the key properties of thiophen-2-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
thiophen-2-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate has a molecular weight of 296.78 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 62047338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).