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

C20H27Cl2N5O5 — CID 154961896

IUPAC2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NCCOCCOCCOCCO
InChIInChI=1S/C20H27Cl2N5O5/c21-15-2-1-14(11-16(15)22)13-25-20-26-17(12-23)18(19(29)27-20)24-3-5-30-7-9-32-10-8-31-6-4-28/h1-2,11-12,23-24,28H,3-10,13H2,(H2,25,26,27,29)/b23-12+
InChIKeyYIQSLEAUUTULJZ-FSJBWODESA-N
MW488.37 g/mol
LogP2.14
Rot. Bonds16

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

2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one (PubChem CID 154961896) has the molecular formula C20H27Cl2N5O5 and a molecular weight of 488.37 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one
PubChem CID154961896
Molecular FormulaC20H27Cl2N5O5
Molecular Weight488.37 g/mol
Exact Mass487.14
IUPAC Name2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NCCOCCOCCOCCO
InChIInChI=1S/C20H27Cl2N5O5/c21-15-2-1-14(11-16(15)22)13-25-20-26-17(12-23)18(19(29)27-20)24-3-5-30-7-9-32-10-8-31-6-4-28/h1-2,11-12,23-24,28H,3-10,13H2,(H2,25,26,27,29)/b23-12+
InChIKeyYIQSLEAUUTULJZ-FSJBWODESA-N
XLogP2.14
TPSA141.58 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one (CID 154961896) is 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one is [H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NCCOCCOCCOCCO.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one?
The InChIKey is YIQSLEAUUTULJZ-FSJBWODESA-N. The full InChI is InChI=1S/C20H27Cl2N5O5/c21-15-2-1-14(11-16(15)22)13-25-20-26-17(12-23)18(19(29)27-20)24-3-5-30-7-9-32-10-8-31-6-4-28/h1-2,11-12,23-24,28H,3-10,13H2,(H2,25,26,27,29)/b23-12+.
What are the key properties of 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one?
2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one has a molecular weight of 488.37 g/mol, XLogP of 2.14, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one is sourced from PubChem (CID 154961896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).