3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]-5-(methylamino)benzoic acid

C15H13BrN4O3 — CID 87587251

IUPAC3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]-5-(methylamino)benzoic acid
SMILESC#CCOc1nc(Nc2cc(NC)cc(C(=O)O)c2)ncc1Br
InChIInChI=1S/C15H13BrN4O3/c1-3-4-23-13-12(16)8-18-15(20-13)19-11-6-9(14(21)22)5-10(7-11)17-2/h1,5-8,17H,4H2,2H3,(H,21,22)(H,18,19,20)
InChIKeyIKXJZEQDHNOLJD-UHFFFAOYSA-N
MW377.20 g/mol
LogP2.73
Rot. Bonds6

About 3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]-5-(methylamino)benzoic acid

3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]-5-(methylamino)benzoic acid (PubChem CID 87587251) has the molecular formula C15H13BrN4O3 and a molecular weight of 377.20 g/mol. Its IUPAC name is 3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]-5-(methylamino)benzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]-5-(methylamino)benzoic acid
PubChem CID87587251
Molecular FormulaC15H13BrN4O3
Molecular Weight377.20 g/mol
Exact Mass376.02
IUPAC Name3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]-5-(methylamino)benzoic acid
SMILESC#CCOc1nc(Nc2cc(NC)cc(C(=O)O)c2)ncc1Br
InChIInChI=1S/C15H13BrN4O3/c1-3-4-23-13-12(16)8-18-15(20-13)19-11-6-9(14(21)22)5-10(7-11)17-2/h1,5-8,17H,4H2,2H3,(H,21,22)(H,18,19,20)
InChIKeyIKXJZEQDHNOLJD-UHFFFAOYSA-N
XLogP2.73
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.20
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]-5-(methylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol
CID 58996910
3-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzoic acid
CID 58891337
2-[4-[3-[4-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 58891371
5-bromo-6-ethoxypyridine-3-carboxylic acid
CID 66835474
5-bromo-2-(prop-2-ynoxyamino)pyridine-4-carboxylic acid
CID 130658409
1-[5-bromo-2-[4-(pyrimidin-2-ylamino)anilino]pyrimidin-4-yl]oxy-2-methylpropan-2-ol
CID 143697320
(2R,3R)-3-[5-bromo-2-[4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol
CID 59764108
4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2,6-bis(trifluoromethyl)benzenesulfonamide
CID 58646423
3-(methylamino)-5-(propan-2-ylamino)benzoic acid
CID 129261786
5-(1,3,5-triazin-2-ylamino)benzene-1,3-dicarboxylic acid
CID 151768801
2-(3-bromoanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83181581
6-methyl-2-prop-2-ynoxypyrimidine-4-carboxylic acid
CID 107554632

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]-5-(methylamino)benzoic acid?
The IUPAC name of 3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]-5-(methylamino)benzoic acid (CID 87587251) is 3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]-5-(methylamino)benzoic acid.
What is the SMILES notation for 3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]-5-(methylamino)benzoic acid?
The canonical SMILES for 3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]-5-(methylamino)benzoic acid is C#CCOc1nc(Nc2cc(NC)cc(C(=O)O)c2)ncc1Br.
What is the InChIKey of 3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]-5-(methylamino)benzoic acid?
The InChIKey is IKXJZEQDHNOLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O3/c1-3-4-23-13-12(16)8-18-15(20-13)19-11-6-9(14(21)22)5-10(7-11)17-2/h1,5-8,17H,4H2,2H3,(H,21,22)(H,18,19,20).
What are the key properties of 3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]-5-(methylamino)benzoic acid?
3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]-5-(methylamino)benzoic acid has a molecular weight of 377.20 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]-5-(methylamino)benzoic acid is sourced from PubChem (CID 87587251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).