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

C18H16ClN3O3 — CID 135862631

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

6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862631) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135862631
• Molecular Formula: C18H16ClN3O3
• Molecular Weight: 357.80 g/mol
• Exact Mass: 357.09
• IUPAC Name: 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Cc1nc2c(c(=O)[nH]1)CN(Cc1c(Cl)c3ccccc3oc1=O)CC2
• InChI: InChI=1S/C18H16ClN3O3/c1-10-20-14-6-7-22(8-12(14)17(23)21-10)9-13-16(19)11-4-2-3-5-15(11)25-18(13)24/h2-5H,6-9H2,1H3,(H,20,21,23)
• InChIKey: IASXEQXFRLGLMW-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.80
LogP ≤ 5	2.40
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-chloro-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862631) is 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1nc2c(c(=O)[nH]1)CN(Cc1c(Cl)c3ccccc3oc1=O)CC2.

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

The InChIKey is IASXEQXFRLGLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-10-20-14-6-7-22(8-12(14)17(23)21-10)9-13-16(19)11-4-2-3-5-15(11)25-18(13)24/h2-5H,6-9H2,1H3,(H,20,21,23).

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

6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 357.80 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).