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

C20H26Cl2N4O3 — CID 147353189

IUPAC2-[(3,4-dichlorophenyl)methylamino]-5-[6-(2-hydroxyethoxy)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1CCCCCCOCCO
InChIInChI=1S/C20H26Cl2N4O3/c21-16-7-6-14(11-17(16)22)13-24-20-25-18(12-23)15(19(28)26-20)5-3-1-2-4-9-29-10-8-27/h6-7,11-12,23,27H,1-5,8-10,13H2,(H2,24,25,26,28)/b23-12+
InChIKeyDFUNXPMDDHVQSQ-FSJBWODESA-N
MW441.36 g/mol
LogP3.80
Rot. Bonds13

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

2-[(3,4-dichlorophenyl)methylamino]-5-[6-(2-hydroxyethoxy)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one (PubChem CID 147353189) has the molecular formula C20H26Cl2N4O3 and a molecular weight of 441.36 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylamino]-5-[6-(2-hydroxyethoxy)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylamino]-5-[6-(2-hydroxyethoxy)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one
PubChem CID147353189
Molecular FormulaC20H26Cl2N4O3
Molecular Weight441.36 g/mol
Exact Mass440.14
IUPAC Name2-[(3,4-dichlorophenyl)methylamino]-5-[6-(2-hydroxyethoxy)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1CCCCCCOCCO
InChIInChI=1S/C20H26Cl2N4O3/c21-16-7-6-14(11-17(16)22)13-24-20-25-18(12-23)15(19(28)26-20)5-3-1-2-4-9-29-10-8-27/h6-7,11-12,23,27H,1-5,8-10,13H2,(H2,24,25,26,28)/b23-12+
InChIKeyDFUNXPMDDHVQSQ-FSJBWODESA-N
XLogP3.80
TPSA111.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[6-(2-hydroxyethoxy)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-5-[6-(2-hydroxyethoxy)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one (CID 147353189) is 2-[(3,4-dichlorophenyl)methylamino]-5-[6-(2-hydroxyethoxy)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylamino]-5-[6-(2-hydroxyethoxy)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylamino]-5-[6-(2-hydroxyethoxy)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one is [H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1CCCCCCOCCO.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylamino]-5-[6-(2-hydroxyethoxy)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one?
The InChIKey is DFUNXPMDDHVQSQ-FSJBWODESA-N. The full InChI is InChI=1S/C20H26Cl2N4O3/c21-16-7-6-14(11-17(16)22)13-24-20-25-18(12-23)15(19(28)26-20)5-3-1-2-4-9-29-10-8-27/h6-7,11-12,23,27H,1-5,8-10,13H2,(H2,24,25,26,28)/b23-12+.
What are the key properties of 2-[(3,4-dichlorophenyl)methylamino]-5-[6-(2-hydroxyethoxy)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one?
2-[(3,4-dichlorophenyl)methylamino]-5-[6-(2-hydroxyethoxy)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one has a molecular weight of 441.36 g/mol, XLogP of 3.80, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylamino]-5-[6-(2-hydroxyethoxy)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one is sourced from PubChem (CID 147353189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).