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

C22H20Cl2N4O3 — CID 135944204

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

6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944204) has the molecular formula C22H20Cl2N4O3 and a molecular weight of 459.33 g/mol. Its IUPAC name is 6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-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-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135944204
• Molecular Formula: C22H20Cl2N4O3
• Molecular Weight: 459.33 g/mol
• Exact Mass: 458.09
• IUPAC Name: 6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(C2=NCCCC2)nc2c1CN(Cc1c(Cl)c3cc(Cl)ccc3oc1=O)CC2
• InChI: InChI=1S/C22H20Cl2N4O3/c23-12-4-5-18-13(9-12)19(24)15(22(30)31-18)11-28-8-6-16-14(10-28)21(29)27-20(26-16)17-3-1-2-7-25-17/h4-5,9H,1-3,6-8,10-11H2,(H,26,27,29)
• InChIKey: XPKZXRYAATXYLW-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.33
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2,3,4,5-tetrahydropyridin-6-yl)-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-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944204) is 6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-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-(2,3,4,5-tetrahydropyridin-6-yl)-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-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C2=NCCCC2)nc2c1CN(Cc1c(Cl)c3cc(Cl)ccc3oc1=O)CC2.

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

The InChIKey is XPKZXRYAATXYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O3/c23-12-4-5-18-13(9-12)19(24)15(22(30)31-18)11-28-8-6-16-14(10-28)21(29)27-20(26-16)17-3-1-2-7-25-17/h4-5,9H,1-3,6-8,10-11H2,(H,26,27,29).

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

6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 459.33 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).