methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]pyrimidine-5-carboxylate

C12H12BrN3O2S — CID 114214244

IUPACmethyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1N(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H12BrN3O2S/c1-16(5-9-3-8(13)6-19-9)11-10(12(17)18-2)4-14-7-15-11/h3-4,6-7H,5H2,1-2H3
InChIKeyQJCSPHGBOSVJQB-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.72
Rot. Bonds4

About methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]pyrimidine-5-carboxylate

methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]pyrimidine-5-carboxylate (PubChem CID 114214244) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]pyrimidine-5-carboxylate
PubChem CID114214244
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Namemethyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1N(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H12BrN3O2S/c1-16(5-9-3-8(13)6-19-9)11-10(12(17)18-2)4-14-7-15-11/h3-4,6-7H,5H2,1-2H3
InChIKeyQJCSPHGBOSVJQB-UHFFFAOYSA-N
XLogP2.72
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methylpyrimidine-4,5-diamine
CID 79915755
methyl 4-[(3-methoxy-1,2-thiazol-4-yl)methyl-methylamino]pyrimidine-5-carboxylate
CID 136571606
methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]benzoate
CID 62026548
[2-[(4-bromothiophen-2-yl)methyl-methylamino]pyrimidin-5-yl]methanol
CID 113387842
methyl 4-(N,2-dimethylanilino)pyrimidine-5-carboxylate
CID 114214335
N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-5-nitropyrimidin-4-amine
CID 62101199
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-hydrazinyl-N-methylpyrimidin-4-amine
CID 80904570
N-[(4-bromothiophen-2-yl)methyl]-6-hydrazinyl-N-methyl-5-propylpyrimidin-4-amine
CID 80905130
3-[(4-bromothiophen-2-yl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid
CID 62703207
methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]pyrimidine-5-carboxylate
CID 114214746
N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methylpyrazin-2-amine
CID 61362401
methyl 4-[(4-bromophenyl)methoxy]pyrimidine-5-carboxylate
CID 114213931

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]pyrimidine-5-carboxylate (CID 114214244) is methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]pyrimidine-5-carboxylate is COC(=O)c1cncnc1N(C)Cc1cc(Br)cs1.
What is the InChIKey of methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]pyrimidine-5-carboxylate?
The InChIKey is QJCSPHGBOSVJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-16(5-9-3-8(13)6-19-9)11-10(12(17)18-2)4-14-7-15-11/h3-4,6-7H,5H2,1-2H3.
What are the key properties of methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]pyrimidine-5-carboxylate?
methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]pyrimidine-5-carboxylate has a molecular weight of 342.22 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 114214244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).