4-[[4-(2-chloroanilino)-5,6-diethylpyrimidin-2-yl]amino]benzoic acid;hydrochloride

C21H22Cl2N4O2 — CID 140761367

IUPAC4-[[4-(2-chloroanilino)-5,6-diethylpyrimidin-2-yl]amino]benzoic acid;hydrochloride
SMILESCCc1nc(Nc2ccc(C(=O)O)cc2)nc(Nc2ccccc2Cl)c1CC.Cl
InChIInChI=1S/C21H21ClN4O2.ClH/c1-3-15-17(4-2)25-21(23-14-11-9-13(10-12-14)20(27)28)26-19(15)24-18-8-6-5-7-16(18)22;/h5-12H,3-4H2,1-2H3,(H,27,28)(H2,23,24,25,26);1H
InChIKeyOLJIMAWXLUBUDY-UHFFFAOYSA-N
MW433.34 g/mol
LogP5.86
Rot. Bonds7

About 4-[[4-(2-chloroanilino)-5,6-diethylpyrimidin-2-yl]amino]benzoic acid;hydrochloride

4-[[4-(2-chloroanilino)-5,6-diethylpyrimidin-2-yl]amino]benzoic acid;hydrochloride (PubChem CID 140761367) has the molecular formula C21H22Cl2N4O2 and a molecular weight of 433.34 g/mol. Its IUPAC name is 4-[[4-(2-chloroanilino)-5,6-diethylpyrimidin-2-yl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[4-(2-chloroanilino)-5,6-diethylpyrimidin-2-yl]amino]benzoic acid;hydrochloride
PubChem CID140761367
Molecular FormulaC21H22Cl2N4O2
Molecular Weight433.34 g/mol
Exact Mass432.11
IUPAC Name4-[[4-(2-chloroanilino)-5,6-diethylpyrimidin-2-yl]amino]benzoic acid;hydrochloride
SMILESCCc1nc(Nc2ccc(C(=O)O)cc2)nc(Nc2ccccc2Cl)c1CC.Cl
InChIInChI=1S/C21H21ClN4O2.ClH/c1-3-15-17(4-2)25-21(23-14-11-9-13(10-12-14)20(27)28)26-19(15)24-18-8-6-5-7-16(18)22;/h5-12H,3-4H2,1-2H3,(H,27,28)(H2,23,24,25,26);1H
InChIKeyOLJIMAWXLUBUDY-UHFFFAOYSA-N
XLogP5.86
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.34
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chloroanilino)-5,6-diethylpyrimidin-2-yl]amino]benzoic acid;hydrochloride?
The IUPAC name of 4-[[4-(2-chloroanilino)-5,6-diethylpyrimidin-2-yl]amino]benzoic acid;hydrochloride (CID 140761367) is 4-[[4-(2-chloroanilino)-5,6-diethylpyrimidin-2-yl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[4-(2-chloroanilino)-5,6-diethylpyrimidin-2-yl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[4-(2-chloroanilino)-5,6-diethylpyrimidin-2-yl]amino]benzoic acid;hydrochloride is CCc1nc(Nc2ccc(C(=O)O)cc2)nc(Nc2ccccc2Cl)c1CC.Cl.
What is the InChIKey of 4-[[4-(2-chloroanilino)-5,6-diethylpyrimidin-2-yl]amino]benzoic acid;hydrochloride?
The InChIKey is OLJIMAWXLUBUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2.ClH/c1-3-15-17(4-2)25-21(23-14-11-9-13(10-12-14)20(27)28)26-19(15)24-18-8-6-5-7-16(18)22;/h5-12H,3-4H2,1-2H3,(H,27,28)(H2,23,24,25,26);1H.
What are the key properties of 4-[[4-(2-chloroanilino)-5,6-diethylpyrimidin-2-yl]amino]benzoic acid;hydrochloride?
4-[[4-(2-chloroanilino)-5,6-diethylpyrimidin-2-yl]amino]benzoic acid;hydrochloride has a molecular weight of 433.34 g/mol, XLogP of 5.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chloroanilino)-5,6-diethylpyrimidin-2-yl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 140761367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).