2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-1H-pyrimidin-6-one

C19H22Cl2N6O2 — CID 164730729

About 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-1H-pyrimidin-6-one

2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-1H-pyrimidin-6-one (PubChem CID 164730729) has the molecular formula C19H22Cl2N6O2 and a molecular weight of 437.33 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-1H-pyrimidin-6-one
• PubChem CID: 164730729
• Molecular Formula: C19H22Cl2N6O2
• Molecular Weight: 437.33 g/mol
• Exact Mass: 436.12
• IUPAC Name: 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-1H-pyrimidin-6-one
• SMILES: [H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NCCN1C[C@@H]2C[C@H]1CO2
• InChI: InChI=1S/C19H22Cl2N6O2/c20-14-2-1-11(5-15(14)21)8-24-19-25-16(7-22)17(18(28)26-19)23-3-4-27-9-13-6-12(27)10-29-13/h1-2,5,7,12-13,22-23H,3-4,6,8-10H2,(H2,24,25,26,28)/b22-7+/t12-,13-/m0/s1
• InChIKey: IHWFTRIAWPNFAD-RDXNIRMUSA-N
• XLogP: 2.57
• TPSA: 106.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.33
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-1H-pyrimidin-6-one?

The IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-1H-pyrimidin-6-one (CID 164730729) is 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-1H-pyrimidin-6-one.

What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-1H-pyrimidin-6-one?

The canonical SMILES for 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-1H-pyrimidin-6-one is [H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NCCN1C[C@@H]2C[C@H]1CO2.

What is the InChIKey of 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-1H-pyrimidin-6-one?

The InChIKey is IHWFTRIAWPNFAD-RDXNIRMUSA-N. The full InChI is InChI=1S/C19H22Cl2N6O2/c20-14-2-1-11(5-15(14)21)8-24-19-25-16(7-22)17(18(28)26-19)23-3-4-27-9-13-6-12(27)10-29-13/h1-2,5,7,12-13,22-23H,3-4,6,8-10H2,(H2,24,25,26,28)/b22-7+/t12-,13-/m0/s1.

What are the key properties of 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-1H-pyrimidin-6-one?

2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-1H-pyrimidin-6-one has a molecular weight of 437.33 g/mol, XLogP of 2.57, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 164730729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).