methyl 4-(2-thiophen-3-ylethylamino)pyrimidine-5-carboxylate

C12H13N3O2S — CID 114214203

IUPACmethyl 4-(2-thiophen-3-ylethylamino)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1NCCc1ccsc1
InChIInChI=1S/C12H13N3O2S/c1-17-12(16)10-6-13-8-15-11(10)14-4-2-9-3-5-18-7-9/h3,5-8H,2,4H2,1H3,(H,13,14,15)
InChIKeyXUSLXISHXQNEHL-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.98
Rot. Bonds5

About methyl 4-(2-thiophen-3-ylethylamino)pyrimidine-5-carboxylate

methyl 4-(2-thiophen-3-ylethylamino)pyrimidine-5-carboxylate (PubChem CID 114214203) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is methyl 4-(2-thiophen-3-ylethylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-thiophen-3-ylethylamino)pyrimidine-5-carboxylate
PubChem CID114214203
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Namemethyl 4-(2-thiophen-3-ylethylamino)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1NCCc1ccsc1
InChIInChI=1S/C12H13N3O2S/c1-17-12(16)10-6-13-8-15-11(10)14-4-2-9-3-5-18-7-9/h3,5-8H,2,4H2,1H3,(H,13,14,15)
InChIKeyXUSLXISHXQNEHL-UHFFFAOYSA-N
XLogP1.98
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-methyl-4-(2-thiophen-3-ylethylamino)pyrimidine-5-carboxylate
CID 114214204
5-chloro-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine
CID 105369294
methyl 5-amino-2-(2-thiophen-3-ylethylamino)pyridine-4-carboxylate
CID 114090203
1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid
CID 106766757
methyl 4-(2-thiophen-3-ylethylamino)butanoate
CID 61473778
methyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate
CID 114214358
methyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate
CID 60976725
methyl 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrimidine-5-carboxylate
CID 114213984
methyl 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-5-carboxylate
CID 114214892
methyl 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]pyrimidine-5-carboxylate
CID 119040538
methyl 4-[(4-bromophenyl)methoxy]pyrimidine-5-carboxylate
CID 114213931
ethyl 4-[2-[4-(cyclopentylsulfamoyl)phenyl]ethylamino]pyrimidine-5-carboxylate
CID 108775073

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-thiophen-3-ylethylamino)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2-thiophen-3-ylethylamino)pyrimidine-5-carboxylate (CID 114214203) is methyl 4-(2-thiophen-3-ylethylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2-thiophen-3-ylethylamino)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2-thiophen-3-ylethylamino)pyrimidine-5-carboxylate is COC(=O)c1cncnc1NCCc1ccsc1.
What is the InChIKey of methyl 4-(2-thiophen-3-ylethylamino)pyrimidine-5-carboxylate?
The InChIKey is XUSLXISHXQNEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-17-12(16)10-6-13-8-15-11(10)14-4-2-9-3-5-18-7-9/h3,5-8H,2,4H2,1H3,(H,13,14,15).
What are the key properties of methyl 4-(2-thiophen-3-ylethylamino)pyrimidine-5-carboxylate?
methyl 4-(2-thiophen-3-ylethylamino)pyrimidine-5-carboxylate has a molecular weight of 263.32 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-thiophen-3-ylethylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 114214203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).