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

C19H17ClN4O2 — CID 70702146

IUPAC4-[[4-(2-chloro-N-ethylanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESCCN(c1ccnc(Nc2ccc(C(=O)O)cc2)n1)c1ccccc1Cl
InChIInChI=1S/C19H17ClN4O2/c1-2-24(16-6-4-3-5-15(16)20)17-11-12-21-19(23-17)22-14-9-7-13(8-10-14)18(25)26/h3-12H,2H2,1H3,(H,25,26)(H,21,22,23)
InChIKeyWUNZTFBHHZYLEC-UHFFFAOYSA-N
MW368.82 g/mol
LogP4.73
Rot. Bonds6

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

4-[[4-(2-chloro-N-ethylanilino)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 70702146) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is 4-[[4-(2-chloro-N-ethylanilino)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-chloro-N-ethylanilino)pyrimidin-2-yl]amino]benzoic acid
PubChem CID70702146
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name4-[[4-(2-chloro-N-ethylanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESCCN(c1ccnc(Nc2ccc(C(=O)O)cc2)n1)c1ccccc1Cl
InChIInChI=1S/C19H17ClN4O2/c1-2-24(16-6-4-3-5-15(16)20)17-11-12-21-19(23-17)22-14-9-7-13(8-10-14)18(25)26/h3-12H,2H2,1H3,(H,25,26)(H,21,22,23)
InChIKeyWUNZTFBHHZYLEC-UHFFFAOYSA-N
XLogP4.73
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chloro-N-ethylanilino)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(2-chloro-N-ethylanilino)pyrimidin-2-yl]amino]benzoic acid (CID 70702146) is 4-[[4-(2-chloro-N-ethylanilino)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(2-chloro-N-ethylanilino)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(2-chloro-N-ethylanilino)pyrimidin-2-yl]amino]benzoic acid is CCN(c1ccnc(Nc2ccc(C(=O)O)cc2)n1)c1ccccc1Cl.
What is the InChIKey of 4-[[4-(2-chloro-N-ethylanilino)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is WUNZTFBHHZYLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-2-24(16-6-4-3-5-15(16)20)17-11-12-21-19(23-17)22-14-9-7-13(8-10-14)18(25)26/h3-12H,2H2,1H3,(H,25,26)(H,21,22,23).
What are the key properties of 4-[[4-(2-chloro-N-ethylanilino)pyrimidin-2-yl]amino]benzoic acid?
4-[[4-(2-chloro-N-ethylanilino)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 368.82 g/mol, XLogP of 4.73, 6 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-ethylanilino)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 70702146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).