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

C19H19ClF2N4O — CID 135918589

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

6-[(3-chloro-2,6-difluorophenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918589) has the molecular formula C19H19ClF2N4O and a molecular weight of 392.84 g/mol. Its IUPAC name is 6-[(3-chloro-2,6-difluorophenyl)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-[(3-chloro-2,6-difluorophenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135918589
• Molecular Formula: C19H19ClF2N4O
• Molecular Weight: 392.84 g/mol
• Exact Mass: 392.12
• IUPAC Name: 6-[(3-chloro-2,6-difluorophenyl)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(F)ccc(Cl)c1F)CC2
• InChI: InChI=1S/C19H19ClF2N4O/c20-13-4-5-14(21)11(17(13)22)9-26-8-6-15-12(10-26)19(27)25-18(24-15)16-3-1-2-7-23-16/h4-5H,1-3,6-10H2,(H,24,25,27)
• InChIKey: CWQXYMVHFGYCCZ-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 61.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.84
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2,6-difluorophenyl)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-[(3-chloro-2,6-difluorophenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918589) is 6-[(3-chloro-2,6-difluorophenyl)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-[(3-chloro-2,6-difluorophenyl)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-[(3-chloro-2,6-difluorophenyl)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(F)ccc(Cl)c1F)CC2.

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

The InChIKey is CWQXYMVHFGYCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N4O/c20-13-4-5-14(21)11(17(13)22)9-26-8-6-15-12(10-26)19(27)25-18(24-15)16-3-1-2-7-23-16/h4-5H,1-3,6-10H2,(H,24,25,27).

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

6-[(3-chloro-2,6-difluorophenyl)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 392.84 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chloro-2,6-difluorophenyl)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 135918589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).