4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide;hydrochloride

C22H24Cl2N6O3 — CID 69198185

IUPAC4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide;hydrochloride
SMILESCl.NC(=O)N1CCNCC1.O=C(O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C17H12ClN3O2.C5H11N3O.ClH/c18-13-5-1-11(2-6-13)15-9-10-19-17(21-15)20-14-7-3-12(4-8-14)16(22)23;6-5(9)8-3-1-7-2-4-8;/h1-10H,(H,22,23)(H,19,20,21);7H,1-4H2,(H2,6,9);1H
InChIKeyNBQVQXMWQOBFBZ-UHFFFAOYSA-N
MW491.38 g/mol
LogP3.63
Rot. Bonds4

About 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide;hydrochloride

4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide;hydrochloride (PubChem CID 69198185) has the molecular formula C22H24Cl2N6O3 and a molecular weight of 491.38 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide;hydrochloride
PubChem CID69198185
Molecular FormulaC22H24Cl2N6O3
Molecular Weight491.38 g/mol
Exact Mass490.13
IUPAC Name4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide;hydrochloride
SMILESCl.NC(=O)N1CCNCC1.O=C(O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C17H12ClN3O2.C5H11N3O.ClH/c18-13-5-1-11(2-6-13)15-9-10-19-17(21-15)20-14-7-3-12(4-8-14)16(22)23;6-5(9)8-3-1-7-2-4-8;/h1-10H,(H,22,23)(H,19,20,21);7H,1-4H2,(H2,6,9);1H
InChIKeyNBQVQXMWQOBFBZ-UHFFFAOYSA-N
XLogP3.63
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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
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
3-{6-[2-(2,4-Dichloro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl}-benzoic acid
CID 53320527
4-[[5-[[4-[(5R)-5-(3-chlorophenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid
CID 58834946
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958
Bisanilinopyrimidine, 6c
CID 70702135
4-((4-((2-Chlorophenyl)(methyl)amino)pyrimidin-2-yl)amino)benzoic acid
CID 70702145
Bisanilinopyrimidine, 6s
CID 70702146

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide;hydrochloride?
The IUPAC name of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide;hydrochloride (CID 69198185) is 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide;hydrochloride?
The canonical SMILES for 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide;hydrochloride is Cl.NC(=O)N1CCNCC1.O=C(O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide;hydrochloride?
The InChIKey is NBQVQXMWQOBFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2.C5H11N3O.ClH/c18-13-5-1-11(2-6-13)15-9-10-19-17(21-15)20-14-7-3-12(4-8-14)16(22)23;6-5(9)8-3-1-7-2-4-8;/h1-10H,(H,22,23)(H,19,20,21);7H,1-4H2,(H2,6,9);1H.
What are the key properties of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide;hydrochloride?
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide;hydrochloride has a molecular weight of 491.38 g/mol, XLogP of 3.63, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 69198185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).