6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

C22H21FN4O2 — CID 20960493

About 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 20960493) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
• PubChem CID: 20960493
• Molecular Formula: C22H21FN4O2
• Molecular Weight: 392.43 g/mol
• Exact Mass: 392.16
• IUPAC Name: 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
• SMILES: Fc1ccc(Nc2ncc3c(n2)CCN(Cc2ccc4c(c2)OCCO4)C3)cc1
• InChI: InChI=1S/C22H21FN4O2/c23-17-2-4-18(5-3-17)25-22-24-12-16-14-27(8-7-19(16)26-22)13-15-1-6-20-21(11-15)29-10-9-28-20/h1-6,11-12H,7-10,13-14H2,(H,24,25,26)
• InChIKey: YOMNQKHVXMEIEQ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 59.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.43
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?

The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (CID 20960493) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.

What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?

The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is Fc1ccc(Nc2ncc3c(n2)CCN(Cc2ccc4c(c2)OCCO4)C3)cc1.

What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?

The InChIKey is YOMNQKHVXMEIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c23-17-2-4-18(5-3-17)25-22-24-12-16-14-27(8-7-19(16)26-22)13-15-1-6-20-21(11-15)29-10-9-28-20/h1-6,11-12H,7-10,13-14H2,(H,24,25,26).

What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?

6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 392.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 20960493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).