6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C20H19Cl2N3O3 — CID 135944208

About 6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944208) has the molecular formula C20H19Cl2N3O3 and a molecular weight of 420.30 g/mol. Its IUPAC name is 6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135944208
• Molecular Formula: C20H19Cl2N3O3
• Molecular Weight: 420.30 g/mol
• Exact Mass: 419.08
• IUPAC Name: 6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CCCc1nc2c(c(=O)[nH]1)CN(Cc1c(Cl)c3cc(Cl)ccc3oc1=O)CC2
• InChI: InChI=1S/C20H19Cl2N3O3/c1-2-3-17-23-15-6-7-25(9-13(15)19(26)24-17)10-14-18(22)12-8-11(21)4-5-16(12)28-20(14)27/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,23,24,26)
• InChIKey: ORCLMGAKYDWEQQ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.30
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944208) is 6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCc1nc2c(c(=O)[nH]1)CN(Cc1c(Cl)c3cc(Cl)ccc3oc1=O)CC2.

What is the InChIKey of 6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is ORCLMGAKYDWEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3/c1-2-3-17-23-15-6-7-25(9-13(15)19(26)24-17)10-14-18(22)12-8-11(21)4-5-16(12)28-20(14)27/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,23,24,26).

What are the key properties of 6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 420.30 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).