3-[2-(propan-2-ylamino)quinazolin-6-yl]benzoic acid

C18H17N3O2 — CID 67061417

IUPAC3-[2-(propan-2-ylamino)quinazolin-6-yl]benzoic acid
SMILESCC(C)Nc1ncc2cc(-c3cccc(C(=O)O)c3)ccc2n1
InChIInChI=1S/C18H17N3O2/c1-11(2)20-18-19-10-15-9-13(6-7-16(15)21-18)12-4-3-5-14(8-12)17(22)23/h3-11H,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyCNBANXRDWMIYPP-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.82
Rot. Bonds4

About 3-[2-(propan-2-ylamino)quinazolin-6-yl]benzoic acid

3-[2-(propan-2-ylamino)quinazolin-6-yl]benzoic acid (PubChem CID 67061417) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[2-(propan-2-ylamino)quinazolin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(propan-2-ylamino)quinazolin-6-yl]benzoic acid
PubChem CID67061417
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name3-[2-(propan-2-ylamino)quinazolin-6-yl]benzoic acid
SMILESCC(C)Nc1ncc2cc(-c3cccc(C(=O)O)c3)ccc2n1
InChIInChI=1S/C18H17N3O2/c1-11(2)20-18-19-10-15-9-13(6-7-16(15)21-18)12-4-3-5-14(8-12)17(22)23/h3-11H,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyCNBANXRDWMIYPP-UHFFFAOYSA-N
XLogP3.82
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(propan-2-ylamino)quinazolin-6-yl]benzoic acid?
The IUPAC name of 3-[2-(propan-2-ylamino)quinazolin-6-yl]benzoic acid (CID 67061417) is 3-[2-(propan-2-ylamino)quinazolin-6-yl]benzoic acid.
What is the SMILES notation for 3-[2-(propan-2-ylamino)quinazolin-6-yl]benzoic acid?
The canonical SMILES for 3-[2-(propan-2-ylamino)quinazolin-6-yl]benzoic acid is CC(C)Nc1ncc2cc(-c3cccc(C(=O)O)c3)ccc2n1.
What is the InChIKey of 3-[2-(propan-2-ylamino)quinazolin-6-yl]benzoic acid?
The InChIKey is CNBANXRDWMIYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-11(2)20-18-19-10-15-9-13(6-7-16(15)21-18)12-4-3-5-14(8-12)17(22)23/h3-11H,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of 3-[2-(propan-2-ylamino)quinazolin-6-yl]benzoic acid?
3-[2-(propan-2-ylamino)quinazolin-6-yl]benzoic acid has a molecular weight of 307.35 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(propan-2-ylamino)quinazolin-6-yl]benzoic acid is sourced from PubChem (CID 67061417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).