5-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]-2-methylbenzoic acid

C22H17N3O3 — CID 86732711

IUPAC5-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]-2-methylbenzoic acid
SMILESCOc1ccc(-c2ccc3ncnc(-c4ccc(C)c(C(=O)O)c4)c3c2)cn1
InChIInChI=1S/C22H17N3O3/c1-13-3-4-15(10-17(13)22(26)27)21-18-9-14(5-7-19(18)24-12-25-21)16-6-8-20(28-2)23-11-16/h3-12H,1-2H3,(H,26,27)
InChIKeyDALMMQUNXJLFEX-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.37
Rot. Bonds4

About 5-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]-2-methylbenzoic acid

5-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]-2-methylbenzoic acid (PubChem CID 86732711) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 5-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]-2-methylbenzoic acid
PubChem CID86732711
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name5-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]-2-methylbenzoic acid
SMILESCOc1ccc(-c2ccc3ncnc(-c4ccc(C)c(C(=O)O)c4)c3c2)cn1
InChIInChI=1S/C22H17N3O3/c1-13-3-4-15(10-17(13)22(26)27)21-18-9-14(5-7-19(18)24-12-25-21)16-6-8-20(28-2)23-11-16/h3-12H,1-2H3,(H,26,27)
InChIKeyDALMMQUNXJLFEX-UHFFFAOYSA-N
XLogP4.37
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]-2-methylbenzoic acid?
The IUPAC name of 5-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]-2-methylbenzoic acid (CID 86732711) is 5-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]-2-methylbenzoic acid?
The canonical SMILES for 5-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]-2-methylbenzoic acid is COc1ccc(-c2ccc3ncnc(-c4ccc(C)c(C(=O)O)c4)c3c2)cn1.
What is the InChIKey of 5-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]-2-methylbenzoic acid?
The InChIKey is DALMMQUNXJLFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-13-3-4-15(10-17(13)22(26)27)21-18-9-14(5-7-19(18)24-12-25-21)16-6-8-20(28-2)23-11-16/h3-12H,1-2H3,(H,26,27).
What are the key properties of 5-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]-2-methylbenzoic acid?
5-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]-2-methylbenzoic acid has a molecular weight of 371.40 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]-2-methylbenzoic acid is sourced from PubChem (CID 86732711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).