2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one

C18H24Cl2N6O2 — CID 154962245

IUPAC2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NCCOCCN(C)C
InChIInChI=1S/C18H24Cl2N6O2/c1-26(2)6-8-28-7-5-22-16-15(10-21)24-18(25-17(16)27)23-11-12-3-4-13(19)14(20)9-12/h3-4,9-10,21-22H,5-8,11H2,1-2H3,(H2,23,24,25,27)/b21-10+
InChIKeyVHJUVTFEFBABNX-UFFVCSGVSA-N
MW427.34 g/mol
LogP2.68
Rot. Bonds11

About 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one

2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one (PubChem CID 154962245) has the molecular formula C18H24Cl2N6O2 and a molecular weight of 427.34 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one
PubChem CID154962245
Molecular FormulaC18H24Cl2N6O2
Molecular Weight427.34 g/mol
Exact Mass426.13
IUPAC Name2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NCCOCCN(C)C
InChIInChI=1S/C18H24Cl2N6O2/c1-26(2)6-8-28-7-5-22-16-15(10-21)24-18(25-17(16)27)23-11-12-3-4-13(19)14(20)9-12/h3-4,9-10,21-22H,5-8,11H2,1-2H3,(H2,23,24,25,27)/b21-10+
InChIKeyVHJUVTFEFBABNX-UFFVCSGVSA-N
XLogP2.68
TPSA106.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one (CID 154962245) is 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one is [H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NCCOCCN(C)C.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one?
The InChIKey is VHJUVTFEFBABNX-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H24Cl2N6O2/c1-26(2)6-8-28-7-5-22-16-15(10-21)24-18(25-17(16)27)23-11-12-3-4-13(19)14(20)9-12/h3-4,9-10,21-22H,5-8,11H2,1-2H3,(H2,23,24,25,27)/b21-10+.
What are the key properties of 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one?
2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one has a molecular weight of 427.34 g/mol, XLogP of 2.68, 11 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]-5-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one is sourced from PubChem (CID 154962245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).