(4R)-4-(2-prop-2-enoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

C18H17N5O — CID 136890617

IUPAC(4R)-4-(2-prop-2-enoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESC=CCOc1ccccc1[C@@H]1N=C(N)Nc2nc3ccccc3n21
InChIInChI=1S/C18H17N5O/c1-2-11-24-15-10-6-3-7-12(15)16-21-17(19)22-18-20-13-8-4-5-9-14(13)23(16)18/h2-10,16H,1,11H2,(H3,19,20,21,22)/t16-/m1/s1
InChIKeyYMKFCLSWIMJRHX-MRXNPFEDSA-N
MW319.37 g/mol
LogP2.89
Rot. Bonds4

About (4R)-4-(2-prop-2-enoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

(4R)-4-(2-prop-2-enoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 136890617) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is (4R)-4-(2-prop-2-enoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Name(4R)-4-(2-prop-2-enoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID136890617
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name(4R)-4-(2-prop-2-enoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESC=CCOc1ccccc1[C@@H]1N=C(N)Nc2nc3ccccc3n21
InChIInChI=1S/C18H17N5O/c1-2-11-24-15-10-6-3-7-12(15)16-21-17(19)22-18-20-13-8-4-5-9-14(13)23(16)18/h2-10,16H,1,11H2,(H3,19,20,21,22)/t16-/m1/s1
InChIKeyYMKFCLSWIMJRHX-MRXNPFEDSA-N
XLogP2.89
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R)-4-(2-prop-2-enoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine 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 (4R)-4-(2-prop-2-enoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of (4R)-4-(2-prop-2-enoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 136890617) is (4R)-4-(2-prop-2-enoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for (4R)-4-(2-prop-2-enoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for (4R)-4-(2-prop-2-enoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is C=CCOc1ccccc1[C@@H]1N=C(N)Nc2nc3ccccc3n21.
What is the InChIKey of (4R)-4-(2-prop-2-enoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is YMKFCLSWIMJRHX-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17N5O/c1-2-11-24-15-10-6-3-7-12(15)16-21-17(19)22-18-20-13-8-4-5-9-14(13)23(16)18/h2-10,16H,1,11H2,(H3,19,20,21,22)/t16-/m1/s1.
What are the key properties of (4R)-4-(2-prop-2-enoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
(4R)-4-(2-prop-2-enoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 319.37 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-prop-2-enoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 136890617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).