2-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(propyl)amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

C19H22N4O3 — CID 171385711

About 2-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(propyl)amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

2-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(propyl)amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (PubChem CID 171385711) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(propyl)amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(propyl)amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
• PubChem CID: 171385711
• Molecular Formula: C19H22N4O3
• Molecular Weight: 354.41 g/mol
• Exact Mass: 354.17
• IUPAC Name: 2-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(propyl)amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
• SMILES: CCCN(C)c1nc(Cc2ccc3c(c2)OCO3)nc2c1CCNC2=O
• InChI: InChI=1S/C19H22N4O3/c1-3-8-23(2)18-13-6-7-20-19(24)17(13)21-16(22-18)10-12-4-5-14-15(9-12)26-11-25-14/h4-5,9H,3,6-8,10-11H2,1-2H3,(H,20,24)
• InChIKey: NKDJATZLRJIXOQ-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.41
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(propyl)amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?

The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(propyl)amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (CID 171385711) is 2-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(propyl)amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.

What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(propyl)amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?

The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(propyl)amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is CCCN(C)c1nc(Cc2ccc3c(c2)OCO3)nc2c1CCNC2=O.

What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(propyl)amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?

The InChIKey is NKDJATZLRJIXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-3-8-23(2)18-13-6-7-20-19(24)17(13)21-16(22-18)10-12-4-5-14-15(9-12)26-11-25-14/h4-5,9H,3,6-8,10-11H2,1-2H3,(H,20,24).

What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(propyl)amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?

2-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(propyl)amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 354.41 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(propyl)amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 171385711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).