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

C22H23ClN6O3 — CID 68899273

IUPAC4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide
SMILESNC(=O)N1CCNCC1.O=C(O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C17H12ClN3O2.C5H11N3O/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)
InChIKeyNPKMFIKNIPVPQA-UHFFFAOYSA-N
MW454.92 g/mol
LogP3.21
Rot. Bonds4

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

4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide (PubChem CID 68899273) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide
PubChem CID68899273
Molecular FormulaC22H23ClN6O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC Name4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide
SMILESNC(=O)N1CCNCC1.O=C(O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C17H12ClN3O2.C5H11N3O/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)
InChIKeyNPKMFIKNIPVPQA-UHFFFAOYSA-N
XLogP3.21
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide?
The IUPAC name of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide (CID 68899273) is 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide?
The canonical SMILES for 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide is 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?
The InChIKey is NPKMFIKNIPVPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2.C5H11N3O/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).
What are the key properties of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide?
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide has a molecular weight of 454.92 g/mol, XLogP of 3.21, 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 is sourced from PubChem (CID 68899273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).