7-[(4R)-2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-3-chloro-9-(2,4-difluorophenyl)-2-methylpyrido[1,2-a]pyrimidin-4-one

C26H25ClF2N4O2 — CID 176675679

About 7-[(4R)-2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-3-chloro-9-(2,4-difluorophenyl)-2-methylpyrido[1,2-a]pyrimidin-4-one

7-[(4R)-2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-3-chloro-9-(2,4-difluorophenyl)-2-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 176675679) has the molecular formula C26H25ClF2N4O2 and a molecular weight of 498.96 g/mol. Its IUPAC name is 7-[(4R)-2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-3-chloro-9-(2,4-difluorophenyl)-2-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[(4R)-2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-3-chloro-9-(2,4-difluorophenyl)-2-methylpyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 176675679
• Molecular Formula: C26H25ClF2N4O2
• Molecular Weight: 498.96 g/mol
• Exact Mass: 498.16
• IUPAC Name: 7-[(4R)-2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-3-chloro-9-(2,4-difluorophenyl)-2-methylpyrido[1,2-a]pyrimidin-4-one
• SMILES: Cc1nc2c(-c3ccc(F)cc3F)cc([C@@H]3CCOC(C(/C=N/C4CC4)=C/N)C3)cn2c(=O)c1Cl
• InChI: InChI=1S/C26H25ClF2N4O2/c1-14-24(27)26(34)33-13-16(8-21(25(33)32-14)20-5-2-18(28)10-22(20)29)15-6-7-35-23(9-15)17(11-30)12-31-19-3-4-19/h2,5,8,10-13,15,19,23H,3-4,6-7,9,30H2,1H3/b17-11+,31-12+/t15-,23?/m1/s1
• InChIKey: CJNLLAMTEVFJFI-DCQBXFKZSA-N
• XLogP: 4.94
• TPSA: 81.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.96
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(4R)-2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-3-chloro-9-(2,4-difluorophenyl)-2-methylpyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 7-[(4R)-2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-3-chloro-9-(2,4-difluorophenyl)-2-methylpyrido[1,2-a]pyrimidin-4-one (CID 176675679) is 7-[(4R)-2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-3-chloro-9-(2,4-difluorophenyl)-2-methylpyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 7-[(4R)-2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-3-chloro-9-(2,4-difluorophenyl)-2-methylpyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 7-[(4R)-2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-3-chloro-9-(2,4-difluorophenyl)-2-methylpyrido[1,2-a]pyrimidin-4-one is Cc1nc2c(-c3ccc(F)cc3F)cc([C@@H]3CCOC(C(/C=N/C4CC4)=C/N)C3)cn2c(=O)c1Cl.

What is the InChIKey of 7-[(4R)-2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-3-chloro-9-(2,4-difluorophenyl)-2-methylpyrido[1,2-a]pyrimidin-4-one?

The InChIKey is CJNLLAMTEVFJFI-DCQBXFKZSA-N. The full InChI is InChI=1S/C26H25ClF2N4O2/c1-14-24(27)26(34)33-13-16(8-21(25(33)32-14)20-5-2-18(28)10-22(20)29)15-6-7-35-23(9-15)17(11-30)12-31-19-3-4-19/h2,5,8,10-13,15,19,23H,3-4,6-7,9,30H2,1H3/b17-11+,31-12+/t15-,23?/m1/s1.

What are the key properties of 7-[(4R)-2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-3-chloro-9-(2,4-difluorophenyl)-2-methylpyrido[1,2-a]pyrimidin-4-one?

7-[(4R)-2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-3-chloro-9-(2,4-difluorophenyl)-2-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 498.96 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4R)-2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-3-chloro-9-(2,4-difluorophenyl)-2-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 176675679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).