2-[(3,4-dichlorophenyl)methylamino]-5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one;dihydrochloride

C20H29Cl4N7O2 — CID 165019181

IUPAC2-[(3,4-dichlorophenyl)methylamino]-5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one;dihydrochloride
SMILESCl.Cl.[H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NCCN1CCN(CCO)CC1
InChIInChI=1S/C20H27Cl2N7O2.2ClH/c21-15-2-1-14(11-16(15)22)13-25-20-26-17(12-23)18(19(31)27-20)24-3-4-28-5-7-29(8-6-28)9-10-30;;/h1-2,11-12,23-24,30H,3-10,13H2,(H2,25,26,27,31);2*1H/b23-12+;;
InChIKeyGGCMIKOZBVJVMT-BDXDFEPYSA-N
MW541.31 g/mol
LogP2.55
Rot. Bonds10

About 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one;dihydrochloride

2-[(3,4-dichlorophenyl)methylamino]-5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one;dihydrochloride (PubChem CID 165019181) has the molecular formula C20H29Cl4N7O2 and a molecular weight of 541.31 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one;dihydrochloride.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylamino]-5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one;dihydrochloride
PubChem CID165019181
Molecular FormulaC20H29Cl4N7O2
Molecular Weight541.31 g/mol
Exact Mass539.11
IUPAC Name2-[(3,4-dichlorophenyl)methylamino]-5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one;dihydrochloride
SMILESCl.Cl.[H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NCCN1CCN(CCO)CC1
InChIInChI=1S/C20H27Cl2N7O2.2ClH/c21-15-2-1-14(11-16(15)22)13-25-20-26-17(12-23)18(19(31)27-20)24-3-4-28-5-7-29(8-6-28)9-10-30;;/h1-2,11-12,23-24,30H,3-10,13H2,(H2,25,26,27,31);2*1H/b23-12+;;
InChIKeyGGCMIKOZBVJVMT-BDXDFEPYSA-N
XLogP2.55
TPSA120.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.31
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one;dihydrochloride 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-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one;dihydrochloride?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one;dihydrochloride (CID 165019181) is 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one;dihydrochloride.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one;dihydrochloride?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one;dihydrochloride is Cl.Cl.[H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NCCN1CCN(CCO)CC1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one;dihydrochloride?
The InChIKey is GGCMIKOZBVJVMT-BDXDFEPYSA-N. The full InChI is InChI=1S/C20H27Cl2N7O2.2ClH/c21-15-2-1-14(11-16(15)22)13-25-20-26-17(12-23)18(19(31)27-20)24-3-4-28-5-7-29(8-6-28)9-10-30;;/h1-2,11-12,23-24,30H,3-10,13H2,(H2,25,26,27,31);2*1H/b23-12+;;.
What are the key properties of 2-[(3,4-dichlorophenyl)methylamino]-5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one;dihydrochloride?
2-[(3,4-dichlorophenyl)methylamino]-5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one;dihydrochloride has a molecular weight of 541.31 g/mol, XLogP of 2.55, 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-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one;dihydrochloride is sourced from PubChem (CID 165019181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).