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

C18H15BrN4O2 — CID 113192965

IUPAC4-[[6-(3-bromo-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1ccc(Nc2cc(Nc3ccc(C(=O)O)cc3)ncn2)cc1Br
InChIInChI=1S/C18H15BrN4O2/c1-11-2-5-14(8-15(11)19)23-17-9-16(20-10-21-17)22-13-6-3-12(4-7-13)18(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeySEFVUHKBIBPNDC-UHFFFAOYSA-N
MW399.25 g/mol
LogP4.73
Rot. Bonds5

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

4-[[6-(3-bromo-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113192965) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is 4-[[6-(3-bromo-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(3-bromo-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113192965
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC Name4-[[6-(3-bromo-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1ccc(Nc2cc(Nc3ccc(C(=O)O)cc3)ncn2)cc1Br
InChIInChI=1S/C18H15BrN4O2/c1-11-2-5-14(8-15(11)19)23-17-9-16(20-10-21-17)22-13-6-3-12(4-7-13)18(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeySEFVUHKBIBPNDC-UHFFFAOYSA-N
XLogP4.73
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192938
4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192964
4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid
CID 69162548
4-[[6-(2-chloro-4,6-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192961
4-(3-bromo-4-methylanilino)-3-methylbenzoic acid
CID 63537209
6-N-(3-bromo-4-methylphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,6-diamine
CID 112866108
4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192862
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
6-(3-bromo-4-methylanilino)-N-methyl-N-phenylpyrimidine-4-carboxamide
CID 109356459
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950
4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193283
1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-bromo-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(3-bromo-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113192965) is 4-[[6-(3-bromo-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(3-bromo-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(3-bromo-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid is Cc1ccc(Nc2cc(Nc3ccc(C(=O)O)cc3)ncn2)cc1Br.
What is the InChIKey of 4-[[6-(3-bromo-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is SEFVUHKBIBPNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c1-11-2-5-14(8-15(11)19)23-17-9-16(20-10-21-17)22-13-6-3-12(4-7-13)18(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 4-[[6-(3-bromo-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
4-[[6-(3-bromo-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 399.25 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-bromo-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113192965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).