4-[[6-(2-chloro-4,6-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid

C19H17ClN4O2 — CID 113192961

IUPAC4-[[6-(2-chloro-4,6-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(C)c(Nc2cc(Nc3ccc(C(=O)O)cc3)ncn2)c(Cl)c1
InChIInChI=1S/C19H17ClN4O2/c1-11-7-12(2)18(15(20)8-11)24-17-9-16(21-10-22-17)23-14-5-3-13(4-6-14)19(25)26/h3-10H,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeyOUVNNEWJSGRWGW-UHFFFAOYSA-N
MW368.82 g/mol
LogP4.93
Rot. Bonds5

About 4-[[6-(2-chloro-4,6-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid

4-[[6-(2-chloro-4,6-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113192961) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is 4-[[6-(2-chloro-4,6-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(2-chloro-4,6-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113192961
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name4-[[6-(2-chloro-4,6-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(C)c(Nc2cc(Nc3ccc(C(=O)O)cc3)ncn2)c(Cl)c1
InChIInChI=1S/C19H17ClN4O2/c1-11-7-12(2)18(15(20)8-11)24-17-9-16(21-10-22-17)23-14-5-3-13(4-6-14)19(25)26/h3-10H,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeyOUVNNEWJSGRWGW-UHFFFAOYSA-N
XLogP4.93
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.93
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-(3-bromo-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192965
4-[[6-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192962
ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865962
1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665
N-[6-(2-chloro-4,6-dimethylanilino)-3-pyridinyl]-3,4-difluorobenzamide
CID 113019057
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-(4-acetamidoanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109357704
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-chloro-4,6-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(2-chloro-4,6-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113192961) is 4-[[6-(2-chloro-4,6-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(2-chloro-4,6-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(2-chloro-4,6-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid is Cc1cc(C)c(Nc2cc(Nc3ccc(C(=O)O)cc3)ncn2)c(Cl)c1.
What is the InChIKey of 4-[[6-(2-chloro-4,6-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is OUVNNEWJSGRWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-11-7-12(2)18(15(20)8-11)24-17-9-16(21-10-22-17)23-14-5-3-13(4-6-14)19(25)26/h3-10H,1-2H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 4-[[6-(2-chloro-4,6-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid?
4-[[6-(2-chloro-4,6-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 368.82 g/mol, XLogP of 4.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-chloro-4,6-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113192961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).