2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid

C12H12BrN3O2S — CID 107553737

IUPAC2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N(C)Cc2cc(Br)cs2)n1
InChIInChI=1S/C12H12BrN3O2S/c1-7-3-10(11(17)18)15-12(14-7)16(2)5-9-4-8(13)6-19-9/h3-4,6H,5H2,1-2H3,(H,17,18)
InChIKeyIXZUNVYGZYISIM-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.94
Rot. Bonds4

About 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid

2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 107553737) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid
PubChem CID107553737
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N(C)Cc2cc(Br)cs2)n1
InChIInChI=1S/C12H12BrN3O2S/c1-7-3-10(11(17)18)15-12(14-7)16(2)5-9-4-8(13)6-19-9/h3-4,6H,5H2,1-2H3,(H,17,18)
InChIKeyIXZUNVYGZYISIM-UHFFFAOYSA-N
XLogP2.94
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-bromophenyl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107553781
6-methyl-2-[methyl(pentan-3-yl)amino]pyrimidine-4-carboxylic acid
CID 107553644
2-[(4-bromothiophen-2-yl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carboxylic acid
CID 80688292
3-[(4-bromothiophen-2-yl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid
CID 62703207
[2-[(4-bromothiophen-2-yl)methyl-methylamino]-4-methylpyrimidin-5-yl]methanol
CID 83183767
[2-[(4-bromothiophen-2-yl)methyl-methylamino]pyrimidin-5-yl]methanol
CID 113387842
6-methyl-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-4-carboxylic acid
CID 107553927
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 115730250
2-N-[(4-bromothiophen-2-yl)methyl]-6-methoxy-2-N-methyl-1,3,5-triazine-2,4-diamine
CID 80806010
2-(2-bromo-N-methylanilino)-6-methylpyrimidine-4-carboxylic acid
CID 115123702
2-[cyclopropyl(methyl)amino]-6-methylpyrimidine-4-carboxylic acid
CID 107553609
N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methylpyrazin-2-amine
CID 61362401

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid (CID 107553737) is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N(C)Cc2cc(Br)cs2)n1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is IXZUNVYGZYISIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-7-3-10(11(17)18)15-12(14-7)16(2)5-9-4-8(13)6-19-9/h3-4,6H,5H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid?
2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 342.22 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 107553737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).