4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid

C22H21N5O3 — CID 59484614

About 4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid

4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid (PubChem CID 59484614) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid
• PubChem CID: 59484614
• Molecular Formula: C22H21N5O3
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.16
• IUPAC Name: 4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid
• SMILES: Cc1ccc(Oc2ccc(Nc3ncnc4c3C=C(C(=O)O)CCN4)cc2C)cn1
• InChI: InChI=1S/C22H21N5O3/c1-13-9-16(4-6-19(13)30-17-5-3-14(2)24-11-17)27-21-18-10-15(22(28)29)7-8-23-20(18)25-12-26-21/h3-6,9-12H,7-8H2,1-2H3,(H,28,29)(H2,23,25,26,27)
• InChIKey: DBMGOHTZNXNHRQ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 109.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid?

The IUPAC name of 4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid (CID 59484614) is 4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid.

What is the SMILES notation for 4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid?

The canonical SMILES for 4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid is Cc1ccc(Oc2ccc(Nc3ncnc4c3C=C(C(=O)O)CCN4)cc2C)cn1.

What is the InChIKey of 4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid?

The InChIKey is DBMGOHTZNXNHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-13-9-16(4-6-19(13)30-17-5-3-14(2)24-11-17)27-21-18-10-15(22(28)29)7-8-23-20(18)25-12-26-21/h3-6,9-12H,7-8H2,1-2H3,(H,28,29)(H2,23,25,26,27).

What are the key properties of 4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid?

4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid has a molecular weight of 403.44 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid is sourced from PubChem (CID 59484614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).