(2R)-8-[[4-(3-chloro-4-fluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one

C22H19ClF3N3O3 — CID 77105028

About (2R)-8-[[4-(3-chloro-4-fluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one

(2R)-8-[[4-(3-chloro-4-fluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one (PubChem CID 77105028) has the molecular formula C22H19ClF3N3O3 and a molecular weight of 465.86 g/mol. Its IUPAC name is (2R)-8-[[4-(3-chloro-4-fluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one.

Molecular Properties

• Compound Name: (2R)-8-[[4-(3-chloro-4-fluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
• PubChem CID: 77105028
• Molecular Formula: C22H19ClF3N3O3
• Molecular Weight: 465.86 g/mol
• Exact Mass: 465.11
• IUPAC Name: (2R)-8-[[4-(3-chloro-4-fluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
• SMILES: C[C@@H]1CCn2c(cc(OCc3cc(F)c(Oc4ccc(F)c(Cl)c4)c(F)c3)nc2=O)N1C
• InChI: InChI=1S/C22H19ClF3N3O3/c1-12-5-6-29-20(28(12)2)10-19(27-22(29)30)31-11-13-7-17(25)21(18(26)8-13)32-14-3-4-16(24)15(23)9-14/h3-4,7-10,12H,5-6,11H2,1-2H3/t12-/m1/s1
• InChIKey: NNBQQZUURQRVRX-GFCCVEGCSA-N
• XLogP: 4.91
• TPSA: 56.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.86
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-8-[[4-(3-chloro-4-fluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one?

The IUPAC name of (2R)-8-[[4-(3-chloro-4-fluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one (CID 77105028) is (2R)-8-[[4-(3-chloro-4-fluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one.

What is the SMILES notation for (2R)-8-[[4-(3-chloro-4-fluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one?

The canonical SMILES for (2R)-8-[[4-(3-chloro-4-fluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one is C[C@@H]1CCn2c(cc(OCc3cc(F)c(Oc4ccc(F)c(Cl)c4)c(F)c3)nc2=O)N1C.

What is the InChIKey of (2R)-8-[[4-(3-chloro-4-fluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one?

The InChIKey is NNBQQZUURQRVRX-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H19ClF3N3O3/c1-12-5-6-29-20(28(12)2)10-19(27-22(29)30)31-11-13-7-17(25)21(18(26)8-13)32-14-3-4-16(24)15(23)9-14/h3-4,7-10,12H,5-6,11H2,1-2H3/t12-/m1/s1.

What are the key properties of (2R)-8-[[4-(3-chloro-4-fluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one?

(2R)-8-[[4-(3-chloro-4-fluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one has a molecular weight of 465.86 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-8-[[4-(3-chloro-4-fluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one is sourced from PubChem (CID 77105028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).