4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid

C18H15ClN4O2 — CID 70702145

IUPAC4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESCN(c1ccnc(Nc2ccc(C(=O)O)cc2)n1)c1ccccc1Cl
InChIInChI=1S/C18H15ClN4O2/c1-23(15-5-3-2-4-14(15)19)16-10-11-20-18(22-16)21-13-8-6-12(7-9-13)17(24)25/h2-11H,1H3,(H,24,25)(H,20,21,22)
InChIKeyYOYMBHSZARGJMA-UHFFFAOYSA-N
MW354.80 g/mol
LogP4.34
Rot. Bonds5

About 4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid

4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 70702145) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid
PubChem CID70702145
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESCN(c1ccnc(Nc2ccc(C(=O)O)cc2)n1)c1ccccc1Cl
InChIInChI=1S/C18H15ClN4O2/c1-23(15-5-3-2-4-14(15)19)16-10-11-20-18(22-16)21-13-8-6-12(7-9-13)17(24)25/h2-11H,1H3,(H,24,25)(H,20,21,22)
InChIKeyYOYMBHSZARGJMA-UHFFFAOYSA-N
XLogP4.34
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Mln8054
CID 11712649
4-({4-[(2-Chlorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587959
4-({4-[(2-Chlorophenyl)amino]-5-Fluoropyrimidin-2-Yl}amino)benzoic Acid
CID 56587966
Bisanilinopyrimidine, 6p
CID 70702144
Bisanilinopyrimidine, 9m
CID 70702160
Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 56
CID 5327902
3-((6-(2,6-Dichlorophenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)benzoic acid
CID 5327916
2-(4-{[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-7H,8H-pyrido[2,3-d]pyrimidin-2-yl]amino}phenyl)acetic acid
CID 5327917
Bisanilinopyrimidine, 3n
CID 70702127
Bisanilinopyrimidine, 4a
CID 70702132

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid (CID 70702145) is 4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid is CN(c1ccnc(Nc2ccc(C(=O)O)cc2)n1)c1ccccc1Cl.
What is the InChIKey of 4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is YOYMBHSZARGJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c1-23(15-5-3-2-4-14(15)19)16-10-11-20-18(22-16)21-13-8-6-12(7-9-13)17(24)25/h2-11H,1H3,(H,24,25)(H,20,21,22).
What are the key properties of 4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid?
4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 354.80 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 70702145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).