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

C18H14ClF4N3O2 — CID 135861954

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

6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861954) has the molecular formula C18H14ClF4N3O2 and a molecular weight of 415.77 g/mol. Its IUPAC name is 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135861954
• Molecular Formula: C18H14ClF4N3O2
• Molecular Weight: 415.77 g/mol
• Exact Mass: 415.07
• IUPAC Name: 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(C(F)(F)F)nc2c1CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2
• InChI: InChI=1S/C18H14ClF4N3O2/c19-15-9(8-28-14-2-1-10(20)5-11(14)15)6-26-4-3-13-12(7-26)16(27)25-17(24-13)18(21,22)23/h1-2,5H,3-4,6-8H2,(H,24,25,27)
• InChIKey: ZSTSQJOHZHPFDX-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.77
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861954) is 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2.

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

The InChIKey is ZSTSQJOHZHPFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF4N3O2/c19-15-9(8-28-14-2-1-10(20)5-11(14)15)6-26-4-3-13-12(7-26)16(27)25-17(24-13)18(21,22)23/h1-2,5H,3-4,6-8H2,(H,24,25,27).

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

6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 415.77 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).