1-[1-[[7-chloro-8-fluoro-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane

C18H23ClF4N4O2 — CID 164534423

About 1-[1-[[7-chloro-8-fluoro-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane

1-[1-[[7-chloro-8-fluoro-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane (PubChem CID 164534423) has the molecular formula C18H23ClF4N4O2 and a molecular weight of 438.85 g/mol. Its IUPAC name is 1-[1-[[7-chloro-8-fluoro-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane.

Molecular Properties

• Compound Name: 1-[1-[[7-chloro-8-fluoro-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane
• PubChem CID: 164534423
• Molecular Formula: C18H23ClF4N4O2
• Molecular Weight: 438.85 g/mol
• Exact Mass: 438.14
• IUPAC Name: 1-[1-[[7-chloro-8-fluoro-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane
• SMILES: CC.CN(C)CC1(COc2nc(OCC(F)(F)F)c3cnc(Cl)c(F)c3n2)CC1
• InChI: InChI=1S/C16H17ClF4N4O2.C2H6/c1-25(2)6-15(3-4-15)7-27-14-23-11-9(5-22-12(17)10(11)18)13(24-14)26-8-16(19,20)21;1-2/h5H,3-4,6-8H2,1-2H3;1-2H3
• InChIKey: SSMQOVHHMSMAIH-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 60.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.85
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[7-chloro-8-fluoro-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane?

The IUPAC name of 1-[1-[[7-chloro-8-fluoro-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane (CID 164534423) is 1-[1-[[7-chloro-8-fluoro-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane.

What is the SMILES notation for 1-[1-[[7-chloro-8-fluoro-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane?

The canonical SMILES for 1-[1-[[7-chloro-8-fluoro-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane is CC.CN(C)CC1(COc2nc(OCC(F)(F)F)c3cnc(Cl)c(F)c3n2)CC1.

What is the InChIKey of 1-[1-[[7-chloro-8-fluoro-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane?

The InChIKey is SSMQOVHHMSMAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF4N4O2.C2H6/c1-25(2)6-15(3-4-15)7-27-14-23-11-9(5-22-12(17)10(11)18)13(24-14)26-8-16(19,20)21;1-2/h5H,3-4,6-8H2,1-2H3;1-2H3.

What are the key properties of 1-[1-[[7-chloro-8-fluoro-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane?

1-[1-[[7-chloro-8-fluoro-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane has a molecular weight of 438.85 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[7-chloro-8-fluoro-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane is sourced from PubChem (CID 164534423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).