methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate

C12H13N3O2S — CID 2761110

IUPACmethyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(C)cc(C)n1
InChIInChI=1S/C12H13N3O2S/c1-7-6-8(2)14-12(13-7)15-9-4-5-18-10(9)11(16)17-3/h4-6H,1-3H3,(H,13,14,15)
InChIKeyMKYAKVUVZMRLQD-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.69
Rot. Bonds3

About methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate

methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate (PubChem CID 2761110) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate
PubChem CID2761110
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Namemethyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(C)cc(C)n1
InChIInChI=1S/C12H13N3O2S/c1-7-6-8(2)14-12(13-7)15-9-4-5-18-10(9)11(16)17-3/h4-6H,1-3H3,(H,13,14,15)
InChIKeyMKYAKVUVZMRLQD-UHFFFAOYSA-N
XLogP2.69
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate (CID 2761110) is methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1Nc1nc(C)cc(C)n1.
What is the InChIKey of methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate?
The InChIKey is MKYAKVUVZMRLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-7-6-8(2)14-12(13-7)15-9-4-5-18-10(9)11(16)17-3/h4-6H,1-3H3,(H,13,14,15).
What are the key properties of methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate?
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate has a molecular weight of 263.32 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 2761110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).