2-[N-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol

C19H25N7O — CID 3787858

IUPAC2-[N-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol
SMILESCC(=NNc1nc(N2CCCC2)nc(N2CCCC2)n1)c1ccccc1O
InChIInChI=1S/C19H25N7O/c1-14(15-8-2-3-9-16(15)27)23-24-17-20-18(25-10-4-5-11-25)22-19(21-17)26-12-6-7-13-26/h2-3,8-9,27H,4-7,10-13H2,1H3,(H,20,21,22,24)
InChIKeyBIRBDGAUQGZVDJ-UHFFFAOYSA-N
MW367.46 g/mol
LogP2.61
Rot. Bonds5

About 2-[N-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol

2-[N-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol (PubChem CID 3787858) has the molecular formula C19H25N7O and a molecular weight of 367.46 g/mol. Its IUPAC name is 2-[N-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Name2-[N-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol
PubChem CID3787858
Molecular FormulaC19H25N7O
Molecular Weight367.46 g/mol
Exact Mass367.21
IUPAC Name2-[N-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol
SMILESCC(=NNc1nc(N2CCCC2)nc(N2CCCC2)n1)c1ccccc1O
InChIInChI=1S/C19H25N7O/c1-14(15-8-2-3-9-16(15)27)23-24-17-20-18(25-10-4-5-11-25)22-19(21-17)26-12-6-7-13-26/h2-3,8-9,27H,4-7,10-13H2,1H3,(H,20,21,22,24)
InChIKeyBIRBDGAUQGZVDJ-UHFFFAOYSA-N
XLogP2.61
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[N-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol 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-[N-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol?
The IUPAC name of 2-[N-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol (CID 3787858) is 2-[N-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for 2-[N-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol?
The canonical SMILES for 2-[N-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol is CC(=NNc1nc(N2CCCC2)nc(N2CCCC2)n1)c1ccccc1O.
What is the InChIKey of 2-[N-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol?
The InChIKey is BIRBDGAUQGZVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O/c1-14(15-8-2-3-9-16(15)27)23-24-17-20-18(25-10-4-5-11-25)22-19(21-17)26-12-6-7-13-26/h2-3,8-9,27H,4-7,10-13H2,1H3,(H,20,21,22,24).
What are the key properties of 2-[N-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol?
2-[N-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol has a molecular weight of 367.46 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 3787858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).