2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-hexyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine

C19H27Cl2N7O2 — CID 45267225

IUPAC2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-hexyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCCCCCCn1c(NCCN=C(N)N)nc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C19H27Cl2N7O2/c1-2-3-4-5-10-27-17(25-9-8-24-16(22)23)26-18(29)28(19(27)30)12-13-6-7-14(20)15(21)11-13/h6-7,11H,2-5,8-10,12H2,1H3,(H4,22,23,24)(H,25,26,29)
InChIKeyBDNLOAMMLSTYIO-UHFFFAOYSA-N
MW456.38 g/mol
LogP2.03
Rot. Bonds11

About 2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-hexyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine

2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-hexyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (PubChem CID 45267225) has the molecular formula C19H27Cl2N7O2 and a molecular weight of 456.38 g/mol. Its IUPAC name is 2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-hexyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-hexyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
PubChem CID45267225
Molecular FormulaC19H27Cl2N7O2
Molecular Weight456.38 g/mol
Exact Mass455.16
IUPAC Name2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-hexyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCCCCCCn1c(NCCN=C(N)N)nc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C19H27Cl2N7O2/c1-2-3-4-5-10-27-17(25-9-8-24-16(22)23)26-18(29)28(19(27)30)12-13-6-7-14(20)15(21)11-13/h6-7,11H,2-5,8-10,12H2,1H3,(H4,22,23,24)(H,25,26,29)
InChIKeyBDNLOAMMLSTYIO-UHFFFAOYSA-N
XLogP2.03
TPSA133.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-hexyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine 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-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-hexyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-hexyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (CID 45267225) is 2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-hexyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-hexyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-hexyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is CCCCCCn1c(NCCN=C(N)N)nc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1=O.
What is the InChIKey of 2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-hexyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The InChIKey is BDNLOAMMLSTYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl2N7O2/c1-2-3-4-5-10-27-17(25-9-8-24-16(22)23)26-18(29)28(19(27)30)12-13-6-7-14(20)15(21)11-13/h6-7,11H,2-5,8-10,12H2,1H3,(H4,22,23,24)(H,25,26,29).
What are the key properties of 2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-hexyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-hexyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine has a molecular weight of 456.38 g/mol, XLogP of 2.03, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-hexyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 45267225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).