2-chloro-4-[(5-chloro-8-piperidin-4-yloxyquinazolin-2-yl)amino]benzoic acid

C20H18Cl2N4O3 — CID 59199229

IUPAC2-chloro-4-[(5-chloro-8-piperidin-4-yloxyquinazolin-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc3c(Cl)ccc(OC4CCNCC4)c3n2)cc1Cl
InChIInChI=1S/C20H18Cl2N4O3/c21-15-3-4-17(29-12-5-7-23-8-6-12)18-14(15)10-24-20(26-18)25-11-1-2-13(19(27)28)16(22)9-11/h1-4,9-10,12,23H,5-8H2,(H,27,28)(H,24,25,26)
InChIKeyMJAIRIBSELKWQV-UHFFFAOYSA-N
MW433.30 g/mol
LogP4.51
Rot. Bonds5

About 2-chloro-4-[(5-chloro-8-piperidin-4-yloxyquinazolin-2-yl)amino]benzoic acid

2-chloro-4-[(5-chloro-8-piperidin-4-yloxyquinazolin-2-yl)amino]benzoic acid (PubChem CID 59199229) has the molecular formula C20H18Cl2N4O3 and a molecular weight of 433.30 g/mol. Its IUPAC name is 2-chloro-4-[(5-chloro-8-piperidin-4-yloxyquinazolin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(5-chloro-8-piperidin-4-yloxyquinazolin-2-yl)amino]benzoic acid
PubChem CID59199229
Molecular FormulaC20H18Cl2N4O3
Molecular Weight433.30 g/mol
Exact Mass432.08
IUPAC Name2-chloro-4-[(5-chloro-8-piperidin-4-yloxyquinazolin-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc3c(Cl)ccc(OC4CCNCC4)c3n2)cc1Cl
InChIInChI=1S/C20H18Cl2N4O3/c21-15-3-4-17(29-12-5-7-23-8-6-12)18-14(15)10-24-20(26-18)25-11-1-2-13(19(27)28)16(22)9-11/h1-4,9-10,12,23H,5-8H2,(H,27,28)(H,24,25,26)
InChIKeyMJAIRIBSELKWQV-UHFFFAOYSA-N
XLogP4.51
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(5-chloro-8-piperidin-4-yloxyquinazolin-2-yl)amino]benzoic acid?
The IUPAC name of 2-chloro-4-[(5-chloro-8-piperidin-4-yloxyquinazolin-2-yl)amino]benzoic acid (CID 59199229) is 2-chloro-4-[(5-chloro-8-piperidin-4-yloxyquinazolin-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(5-chloro-8-piperidin-4-yloxyquinazolin-2-yl)amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(5-chloro-8-piperidin-4-yloxyquinazolin-2-yl)amino]benzoic acid is O=C(O)c1ccc(Nc2ncc3c(Cl)ccc(OC4CCNCC4)c3n2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(5-chloro-8-piperidin-4-yloxyquinazolin-2-yl)amino]benzoic acid?
The InChIKey is MJAIRIBSELKWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O3/c21-15-3-4-17(29-12-5-7-23-8-6-12)18-14(15)10-24-20(26-18)25-11-1-2-13(19(27)28)16(22)9-11/h1-4,9-10,12,23H,5-8H2,(H,27,28)(H,24,25,26).
What are the key properties of 2-chloro-4-[(5-chloro-8-piperidin-4-yloxyquinazolin-2-yl)amino]benzoic acid?
2-chloro-4-[(5-chloro-8-piperidin-4-yloxyquinazolin-2-yl)amino]benzoic acid has a molecular weight of 433.30 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(5-chloro-8-piperidin-4-yloxyquinazolin-2-yl)amino]benzoic acid is sourced from PubChem (CID 59199229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).