4-[(5-bromothiophen-2-yl)methylamino]-2-methylpyrimidine-5-carboxylic acid

C11H10BrN3O2S — CID 115148779

IUPAC4-[(5-bromothiophen-2-yl)methylamino]-2-methylpyrimidine-5-carboxylic acid
SMILESCc1ncc(C(=O)O)c(NCc2ccc(Br)s2)n1
InChIInChI=1S/C11H10BrN3O2S/c1-6-13-5-8(11(16)17)10(15-6)14-4-7-2-3-9(12)18-7/h2-3,5H,4H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyBKFYETVHYJZSMJ-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.92
Rot. Bonds4

About 4-[(5-bromothiophen-2-yl)methylamino]-2-methylpyrimidine-5-carboxylic acid

4-[(5-bromothiophen-2-yl)methylamino]-2-methylpyrimidine-5-carboxylic acid (PubChem CID 115148779) has the molecular formula C11H10BrN3O2S and a molecular weight of 328.19 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methylamino]-2-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methylamino]-2-methylpyrimidine-5-carboxylic acid
PubChem CID115148779
Molecular FormulaC11H10BrN3O2S
Molecular Weight328.19 g/mol
Exact Mass326.97
IUPAC Name4-[(5-bromothiophen-2-yl)methylamino]-2-methylpyrimidine-5-carboxylic acid
SMILESCc1ncc(C(=O)O)c(NCc2ccc(Br)s2)n1
InChIInChI=1S/C11H10BrN3O2S/c1-6-13-5-8(11(16)17)10(15-6)14-4-7-2-3-9(12)18-7/h2-3,5H,4H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyBKFYETVHYJZSMJ-UHFFFAOYSA-N
XLogP2.92
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,2-dimethylpropylamino)-2-methylpyrimidine-5-carboxylic acid
CID 115148776
4-[(5-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid
CID 81244300
5-[(5-bromothiophen-2-yl)methylamino]pyridine-2-carboxylic acid
CID 115490955
2-methyl-4-(2,2,3-trimethylbutylamino)pyrimidine-5-carboxylic acid
CID 115148837
6-methyl-2-[(5-methylthiophen-2-yl)methylamino]pyridine-3-carboxylic acid
CID 62710803
4-N-[(5-bromothiophen-2-yl)methyl]-5-methylpyrimidine-2,4-diamine
CID 80836650
N-[(5-bromothiophen-2-yl)methyl]-3-methylpyrazin-2-amine
CID 83063898
4-[(5-bromothiophen-2-yl)methylamino]quinazoline-2-carboxylic acid
CID 62405169
ethyl 2-[(5-bromothiophen-2-yl)methylamino]pyridine-3-carboxylate
CID 54900601
4-[2-(3-bromophenyl)ethylamino]-2-methylpyrimidine-5-carboxylic acid
CID 115148817
ethyl 3-[(5-bromothiophen-2-yl)methylamino]pyrazine-2-carboxylate
CID 67086610
4-[(5-bromothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid
CID 79838569

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methylamino]-2-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methylamino]-2-methylpyrimidine-5-carboxylic acid (CID 115148779) is 4-[(5-bromothiophen-2-yl)methylamino]-2-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methylamino]-2-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methylamino]-2-methylpyrimidine-5-carboxylic acid is Cc1ncc(C(=O)O)c(NCc2ccc(Br)s2)n1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methylamino]-2-methylpyrimidine-5-carboxylic acid?
The InChIKey is BKFYETVHYJZSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S/c1-6-13-5-8(11(16)17)10(15-6)14-4-7-2-3-9(12)18-7/h2-3,5H,4H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 4-[(5-bromothiophen-2-yl)methylamino]-2-methylpyrimidine-5-carboxylic acid?
4-[(5-bromothiophen-2-yl)methylamino]-2-methylpyrimidine-5-carboxylic acid has a molecular weight of 328.19 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methylamino]-2-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 115148779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).