2-[(3,4-dichlorophenyl)methylamino]-5-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one

C20H20Cl2N6O3 — CID 154962207

IUPAC2-[(3,4-dichlorophenyl)methylamino]-5-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NCCOc1ccc(CO)nc1
InChIInChI=1S/C20H20Cl2N6O3/c21-15-4-1-12(7-16(15)22)9-26-20-27-17(8-23)18(19(30)28-20)24-5-6-31-14-3-2-13(11-29)25-10-14/h1-4,7-8,10,23-24,29H,5-6,9,11H2,(H2,26,27,28,30)/b23-8+
InChIKeyOBILFOVOWDITKD-LIMNOBDPSA-N
MW463.33 g/mol
LogP3.06
Rot. Bonds10

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

2-[(3,4-dichlorophenyl)methylamino]-5-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one (PubChem CID 154962207) has the molecular formula C20H20Cl2N6O3 and a molecular weight of 463.33 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylamino]-5-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one
PubChem CID154962207
Molecular FormulaC20H20Cl2N6O3
Molecular Weight463.33 g/mol
Exact Mass462.10
IUPAC Name2-[(3,4-dichlorophenyl)methylamino]-5-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NCCOc1ccc(CO)nc1
InChIInChI=1S/C20H20Cl2N6O3/c21-15-4-1-12(7-16(15)22)9-26-20-27-17(8-23)18(19(30)28-20)24-5-6-31-14-3-2-13(11-29)25-10-14/h1-4,7-8,10,23-24,29H,5-6,9,11H2,(H2,26,27,28,30)/b23-8+
InChIKeyOBILFOVOWDITKD-LIMNOBDPSA-N
XLogP3.06
TPSA136.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[[6-(hydroxymethyl)-3-pyridinyl]oxy]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

Related Compounds

5-Amino-3-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-one
CID 68017258
N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]acetamide
CID 68017264
N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide
CID 118579711
2-[3-[(4-chlorophenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide
CID 68020174
2-[3-[(4-chlorophenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-N-methylacetamide
CID 68020180
1-[(4-Chlorophenyl)methyl]-3-ethyl-6-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-1,3,5-triazine-2,4-dione
CID 118945422
2-[3-[(4-chlorophenyl)methyl]-4-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide
CID 130279126
N-[1-[(4-chlorophenyl)methyl]-2-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]propanamide
CID 134823135
(3E,6E)-3-[(3,4-dichlorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione
CID 58981815
(1S,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-(oxan-4-yloxy)-2-pyridinyl]ethanol
CID 59446314
(1S,2S)-2-amino-2-(3,4-dichlorophenyl)-1-(5-propan-2-yloxy-2-pyridinyl)ethanol
CID 59446321
3-[(3,4-Dichlorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione
CID 69422323

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one (CID 154962207) is 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one is [H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NCCOc1ccc(CO)nc1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one?
The InChIKey is OBILFOVOWDITKD-LIMNOBDPSA-N. The full InChI is InChI=1S/C20H20Cl2N6O3/c21-15-4-1-12(7-16(15)22)9-26-20-27-17(8-23)18(19(30)28-20)24-5-6-31-14-3-2-13(11-29)25-10-14/h1-4,7-8,10,23-24,29H,5-6,9,11H2,(H2,26,27,28,30)/b23-8+.
What are the key properties of 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one?
2-[(3,4-dichlorophenyl)methylamino]-5-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one has a molecular weight of 463.33 g/mol, XLogP of 3.06, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one is sourced from PubChem (CID 154962207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).