3-bromo-4-[(6-ethoxypyrimidin-4-yl)amino]benzoic acid

C13H12BrN3O3 — CID 66318783

IUPAC3-bromo-4-[(6-ethoxypyrimidin-4-yl)amino]benzoic acid
SMILESCCOc1cc(Nc2ccc(C(=O)O)cc2Br)ncn1
InChIInChI=1S/C13H12BrN3O3/c1-2-20-12-6-11(15-7-16-12)17-10-4-3-8(13(18)19)5-9(10)14/h3-7H,2H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyVXEZAZHUGWFVNC-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.08
Rot. Bonds5

About 3-bromo-4-[(6-ethoxypyrimidin-4-yl)amino]benzoic acid

3-bromo-4-[(6-ethoxypyrimidin-4-yl)amino]benzoic acid (PubChem CID 66318783) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 3-bromo-4-[(6-ethoxypyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(6-ethoxypyrimidin-4-yl)amino]benzoic acid
PubChem CID66318783
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name3-bromo-4-[(6-ethoxypyrimidin-4-yl)amino]benzoic acid
SMILESCCOc1cc(Nc2ccc(C(=O)O)cc2Br)ncn1
InChIInChI=1S/C13H12BrN3O3/c1-2-20-12-6-11(15-7-16-12)17-10-4-3-8(13(18)19)5-9(10)14/h3-7H,2H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyVXEZAZHUGWFVNC-UHFFFAOYSA-N
XLogP3.08
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66333268
3-bromo-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid
CID 65270789
N-(2-bromo-4-methylphenyl)-6-ethoxypyrimidine-4-carboxamide
CID 91816313
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837
4-[(6-propan-2-yloxypyrimidin-4-yl)amino]benzoic acid
CID 66333625
2-[(6-ethoxypyrimidin-4-yl)amino]-3-methoxypropanoic acid
CID 81077788
4-[(4-ethoxypyrimidin-2-yl)amino]-3-fluorobenzoic acid
CID 115974105
N-(2-bromophenyl)-6-ethoxypyrimidine-4-carboxamide
CID 121167671
3-bromo-4-[(6-cyano-2-pyridinyl)amino]benzoic acid
CID 64589353
3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193175
3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
CID 82801431
4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192964

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(6-ethoxypyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 3-bromo-4-[(6-ethoxypyrimidin-4-yl)amino]benzoic acid (CID 66318783) is 3-bromo-4-[(6-ethoxypyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(6-ethoxypyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(6-ethoxypyrimidin-4-yl)amino]benzoic acid is CCOc1cc(Nc2ccc(C(=O)O)cc2Br)ncn1.
What is the InChIKey of 3-bromo-4-[(6-ethoxypyrimidin-4-yl)amino]benzoic acid?
The InChIKey is VXEZAZHUGWFVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-2-20-12-6-11(15-7-16-12)17-10-4-3-8(13(18)19)5-9(10)14/h3-7H,2H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 3-bromo-4-[(6-ethoxypyrimidin-4-yl)amino]benzoic acid?
3-bromo-4-[(6-ethoxypyrimidin-4-yl)amino]benzoic acid has a molecular weight of 338.16 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(6-ethoxypyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 66318783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).