4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid

C17H13BrN4O2 — CID 113192964

IUPAC4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(Nc3ccc(Br)cc3)ncn2)cc1
InChIInChI=1S/C17H13BrN4O2/c18-12-3-7-14(8-4-12)22-16-9-15(19-10-20-16)21-13-5-1-11(2-6-13)17(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
InChIKeyVPMGCWYQPWYVOQ-UHFFFAOYSA-N
MW385.22 g/mol
LogP4.42
Rot. Bonds5

About 4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid

4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113192964) has the molecular formula C17H13BrN4O2 and a molecular weight of 385.22 g/mol. Its IUPAC name is 4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113192964
Molecular FormulaC17H13BrN4O2
Molecular Weight385.22 g/mol
Exact Mass384.02
IUPAC Name4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(Nc3ccc(Br)cc3)ncn2)cc1
InChIInChI=1S/C17H13BrN4O2/c18-12-3-7-14(8-4-12)22-16-9-15(19-10-20-16)21-13-5-1-11(2-6-13)17(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
InChIKeyVPMGCWYQPWYVOQ-UHFFFAOYSA-N
XLogP4.42
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192938
4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid
CID 69162548
4-[[6-(3-bromo-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192965
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950
3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193173
4-[[6-(2-chloro-4,6-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192961
1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876551
4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113192978
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192862
4-[(6-propan-2-yloxypyrimidin-4-yl)amino]benzoic acid
CID 66333625

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113192964) is 4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2cc(Nc3ccc(Br)cc3)ncn2)cc1.
What is the InChIKey of 4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is VPMGCWYQPWYVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O2/c18-12-3-7-14(8-4-12)22-16-9-15(19-10-20-16)21-13-5-1-11(2-6-13)17(23)24/h1-10H,(H,23,24)(H2,19,20,21,22).
What are the key properties of 4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid?
4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 385.22 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113192964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).