2-(3-bromoanilino)-4-methylpyrimidine-5-carboxylic acid

C12H10BrN3O2 — CID 83181581

IUPAC2-(3-bromoanilino)-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(Nc2cccc(Br)c2)ncc1C(=O)O
InChIInChI=1S/C12H10BrN3O2/c1-7-10(11(17)18)6-14-12(15-7)16-9-4-2-3-8(13)5-9/h2-6H,1H3,(H,17,18)(H,14,15,16)
InChIKeyKOBAQFSTJRLHPE-UHFFFAOYSA-N
MW308.14 g/mol
LogP2.99
Rot. Bonds3

About 2-(3-bromoanilino)-4-methylpyrimidine-5-carboxylic acid

2-(3-bromoanilino)-4-methylpyrimidine-5-carboxylic acid (PubChem CID 83181581) has the molecular formula C12H10BrN3O2 and a molecular weight of 308.14 g/mol. Its IUPAC name is 2-(3-bromoanilino)-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromoanilino)-4-methylpyrimidine-5-carboxylic acid
PubChem CID83181581
Molecular FormulaC12H10BrN3O2
Molecular Weight308.14 g/mol
Exact Mass307.00
IUPAC Name2-(3-bromoanilino)-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(Nc2cccc(Br)c2)ncc1C(=O)O
InChIInChI=1S/C12H10BrN3O2/c1-7-10(11(17)18)6-14-12(15-7)16-9-4-2-3-8(13)5-9/h2-6H,1H3,(H,17,18)(H,14,15,16)
InChIKeyKOBAQFSTJRLHPE-UHFFFAOYSA-N
XLogP2.99
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-(pyridin-3-ylamino)pyrimidine-5-carboxylic acid
CID 83181577
2-(3,4-dichloroanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83182017
2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83184960
2-(3-bromo-2-methylanilino)-4-methylpyrimidine-5-carboxylic acid
CID 107636038
4-methyl-2-(4-propan-2-ylanilino)pyrimidine-5-carboxylic acid
CID 83181873
4-(3-bromoanilino)quinoline-3-carboxylic acid
CID 22466647
N-(3-bromophenyl)-2,4-dimethylpyrimidine-5-carboxamide
CID 92648375
2-(4-ethoxyanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83181278
4-methyl-2-(2,4,6-trimethylanilino)pyrimidine-5-carboxylic acid
CID 83181871
N-[3-[[4-(3-bromoanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 23536377
2-(3-bromoanilino)-N-(3-methylphenyl)pyrimidine-5-carboxamide
CID 109265544
N-(3-bromophenyl)-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 109265641

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-bromoanilino)-4-methylpyrimidine-5-carboxylic acid (CID 83181581) is 2-(3-bromoanilino)-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-bromoanilino)-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-bromoanilino)-4-methylpyrimidine-5-carboxylic acid is Cc1nc(Nc2cccc(Br)c2)ncc1C(=O)O.
What is the InChIKey of 2-(3-bromoanilino)-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is KOBAQFSTJRLHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2/c1-7-10(11(17)18)6-14-12(15-7)16-9-4-2-3-8(13)5-9/h2-6H,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-(3-bromoanilino)-4-methylpyrimidine-5-carboxylic acid?
2-(3-bromoanilino)-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 308.14 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 83181581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).