N-(1,3-benzodioxol-5-yl)-6-[(2-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

C22H22N4O3 — CID 20960551

About N-(1,3-benzodioxol-5-yl)-6-[(2-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

N-(1,3-benzodioxol-5-yl)-6-[(2-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 20960551) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-[(2-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-6-[(2-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
• PubChem CID: 20960551
• Molecular Formula: C22H22N4O3
• Molecular Weight: 390.44 g/mol
• Exact Mass: 390.17
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-6-[(2-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
• SMILES: COc1ccccc1CN1CCc2nc(Nc3ccc4c(c3)OCO4)ncc2C1
• InChI: InChI=1S/C22H22N4O3/c1-27-19-5-3-2-4-15(19)12-26-9-8-18-16(13-26)11-23-22(25-18)24-17-6-7-20-21(10-17)29-14-28-20/h2-7,10-11H,8-9,12-14H2,1H3,(H,23,24,25)
• InChIKey: HKGRNPZVPVJAQK-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 68.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.44
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-[(2-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (CID 20960551) is N-(1,3-benzodioxol-5-yl)-6-[(2-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-[(2-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is COc1ccccc1CN1CCc2nc(Nc3ccc4c(c3)OCO4)ncc2C1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-[(2-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?

The InChIKey is HKGRNPZVPVJAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-27-19-5-3-2-4-15(19)12-26-9-8-18-16(13-26)11-23-22(25-18)24-17-6-7-20-21(10-17)29-14-28-20/h2-7,10-11H,8-9,12-14H2,1H3,(H,23,24,25).

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

N-(1,3-benzodioxol-5-yl)-6-[(2-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 390.44 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-6-[(2-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 20960551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).