9-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-(3-methylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

C19H20ClF4N5O2 — CID 118091328

About 9-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-(3-methylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

9-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-(3-methylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 118091328) has the molecular formula C19H20ClF4N5O2 and a molecular weight of 461.85 g/mol. Its IUPAC name is 9-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-(3-methylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 9-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-(3-methylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
• PubChem CID: 118091328
• Molecular Formula: C19H20ClF4N5O2
• Molecular Weight: 461.85 g/mol
• Exact Mass: 461.12
• IUPAC Name: 9-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-(3-methylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
• SMILES: CC1COCCN1c1nc2n(c(=O)c1F)CCC(C(F)(F)F)N2Cc1ccc(Cl)nc1
• InChI: InChI=1S/C19H20ClF4N5O2/c1-11-10-31-7-6-27(11)16-15(21)17(30)28-5-4-13(19(22,23)24)29(18(28)26-16)9-12-2-3-14(20)25-8-12/h2-3,8,11,13H,4-7,9-10H2,1H3
• InChIKey: SEYPETVJEZNZLP-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 63.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.85
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-(3-methylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?

The IUPAC name of 9-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-(3-methylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (CID 118091328) is 9-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-(3-methylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 9-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-(3-methylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 9-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-(3-methylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is CC1COCCN1c1nc2n(c(=O)c1F)CCC(C(F)(F)F)N2Cc1ccc(Cl)nc1.

What is the InChIKey of 9-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-(3-methylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?

The InChIKey is SEYPETVJEZNZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF4N5O2/c1-11-10-31-7-6-27(11)16-15(21)17(30)28-5-4-13(19(22,23)24)29(18(28)26-16)9-12-2-3-14(20)25-8-12/h2-3,8,11,13H,4-7,9-10H2,1H3.

What are the key properties of 9-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-(3-methylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?

9-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-(3-methylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 461.85 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-(3-methylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 118091328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).