2-[[2-(2-carbamoylanilino)pyrimidin-4-yl]amino]benzoic acid;hydrochloride

C18H16ClN5O3 — CID 71501712

IUPAC2-[[2-(2-carbamoylanilino)pyrimidin-4-yl]amino]benzoic acid;hydrochloride
SMILESCl.NC(=O)c1ccccc1Nc1nccc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C18H15N5O3.ClH/c19-16(24)11-5-1-3-7-13(11)22-18-20-10-9-15(23-18)21-14-8-4-2-6-12(14)17(25)26;/h1-10H,(H2,19,24)(H,25,26)(H2,20,21,22,23);1H
InChIKeyYXYQNQNBDNMKBC-UHFFFAOYSA-N
MW385.81 g/mol
LogP3.18
Rot. Bonds6

About 2-[[2-(2-carbamoylanilino)pyrimidin-4-yl]amino]benzoic acid;hydrochloride

2-[[2-(2-carbamoylanilino)pyrimidin-4-yl]amino]benzoic acid;hydrochloride (PubChem CID 71501712) has the molecular formula C18H16ClN5O3 and a molecular weight of 385.81 g/mol. Its IUPAC name is 2-[[2-(2-carbamoylanilino)pyrimidin-4-yl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[2-(2-carbamoylanilino)pyrimidin-4-yl]amino]benzoic acid;hydrochloride
PubChem CID71501712
Molecular FormulaC18H16ClN5O3
Molecular Weight385.81 g/mol
Exact Mass385.09
IUPAC Name2-[[2-(2-carbamoylanilino)pyrimidin-4-yl]amino]benzoic acid;hydrochloride
SMILESCl.NC(=O)c1ccccc1Nc1nccc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C18H15N5O3.ClH/c19-16(24)11-5-1-3-7-13(11)22-18-20-10-9-15(23-18)21-14-8-4-2-6-12(14)17(25)26;/h1-10H,(H2,19,24)(H,25,26)(H2,20,21,22,23);1H
InChIKeyYXYQNQNBDNMKBC-UHFFFAOYSA-N
XLogP3.18
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid
CID 70702147
2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 91900818
2-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194788
2-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194766
2-[[2-(2-carboxy-N-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 21204484
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
2-[4,5-dicarbamoyl-2-(2-carboxyanilino)anilino]benzoic acid
CID 22076419
methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate
CID 112905463
2-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid
CID 698340
2-[[2-[4-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 122620241
ethyl 2-[[4-(quinolin-8-ylamino)pyrimidin-2-yl]amino]benzoate
CID 112906500
ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112906513

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-carbamoylanilino)pyrimidin-4-yl]amino]benzoic acid;hydrochloride?
The IUPAC name of 2-[[2-(2-carbamoylanilino)pyrimidin-4-yl]amino]benzoic acid;hydrochloride (CID 71501712) is 2-[[2-(2-carbamoylanilino)pyrimidin-4-yl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 2-[[2-(2-carbamoylanilino)pyrimidin-4-yl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 2-[[2-(2-carbamoylanilino)pyrimidin-4-yl]amino]benzoic acid;hydrochloride is Cl.NC(=O)c1ccccc1Nc1nccc(Nc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[[2-(2-carbamoylanilino)pyrimidin-4-yl]amino]benzoic acid;hydrochloride?
The InChIKey is YXYQNQNBDNMKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3.ClH/c19-16(24)11-5-1-3-7-13(11)22-18-20-10-9-15(23-18)21-14-8-4-2-6-12(14)17(25)26;/h1-10H,(H2,19,24)(H,25,26)(H2,20,21,22,23);1H.
What are the key properties of 2-[[2-(2-carbamoylanilino)pyrimidin-4-yl]amino]benzoic acid;hydrochloride?
2-[[2-(2-carbamoylanilino)pyrimidin-4-yl]amino]benzoic acid;hydrochloride has a molecular weight of 385.81 g/mol, XLogP of 3.18, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-carbamoylanilino)pyrimidin-4-yl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 71501712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).