4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid

C19H18N4O2 — CID 113192938

IUPAC4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(C)cc(Nc2cc(Nc3ccc(C(=O)O)cc3)ncn2)c1
InChIInChI=1S/C19H18N4O2/c1-12-7-13(2)9-16(8-12)23-18-10-17(20-11-21-18)22-15-5-3-14(4-6-15)19(24)25/h3-11H,1-2H3,(H,24,25)(H2,20,21,22,23)
InChIKeyIMBJUFDNBCKMTN-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.28
Rot. Bonds5

About 4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid

4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113192938) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113192938
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(C)cc(Nc2cc(Nc3ccc(C(=O)O)cc3)ncn2)c1
InChIInChI=1S/C19H18N4O2/c1-12-7-13(2)9-16(8-12)23-18-10-17(20-11-21-18)22-15-5-3-14(4-6-15)19(24)25/h3-11H,1-2H3,(H,24,25)(H2,20,21,22,23)
InChIKeyIMBJUFDNBCKMTN-UHFFFAOYSA-N
XLogP4.28
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-(3-bromo-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192965
4-[[6-(2-chloro-4,6-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192961
4-N-(3,5-dimethylphenyl)-6-N-(4-fluorophenyl)pyrimidine-4,6-diamine
CID 112865264
1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665
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
4-N-(3,5-dimethylphenyl)-6-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
CID 112865267
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
4-[(6-propan-2-yloxypyrimidin-4-yl)amino]benzoic acid
CID 66333625

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113192938) is 4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid is Cc1cc(C)cc(Nc2cc(Nc3ccc(C(=O)O)cc3)ncn2)c1.
What is the InChIKey of 4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is IMBJUFDNBCKMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-12-7-13(2)9-16(8-12)23-18-10-17(20-11-21-18)22-15-5-3-14(4-6-15)19(24)25/h3-11H,1-2H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid?
4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 334.38 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113192938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).