2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-4-ethoxyphenol

C17H17N5O2 — CID 135799493

IUPAC2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-4-ethoxyphenol
SMILESCCOc1ccc(O)c(C2N=C(N)Nc3nc4ccccc4n32)c1
InChIInChI=1S/C17H17N5O2/c1-2-24-10-7-8-14(23)11(9-10)15-20-16(18)21-17-19-12-5-3-4-6-13(12)22(15)17/h3-9,15,23H,2H2,1H3,(H3,18,19,20,21)
InChIKeyPGIFCNWTSQQGKA-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.43
Rot. Bonds3

About 2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-4-ethoxyphenol

2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-4-ethoxyphenol (PubChem CID 135799493) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-4-ethoxyphenol.

Molecular Properties

Compound Name2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-4-ethoxyphenol
PubChem CID135799493
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-4-ethoxyphenol
SMILESCCOc1ccc(O)c(C2N=C(N)Nc3nc4ccccc4n32)c1
InChIInChI=1S/C17H17N5O2/c1-2-24-10-7-8-14(23)11(9-10)15-20-16(18)21-17-19-12-5-3-4-6-13(12)22(15)17/h3-9,15,23H,2H2,1H3,(H3,18,19,20,21)
InChIKeyPGIFCNWTSQQGKA-UHFFFAOYSA-N
XLogP2.43
TPSA97.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-(2-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3270126
(4R)-4-(4-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136911305
4-(3-ethoxy-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135680691
4-(4-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3865888
(4S)-4-(5-methoxy-1-methylindol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135831057
(4R)-4-(2-prop-2-enoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136890617
(4R)-4-(5-bromo-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136890551
(4S)-4-[2-(difluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136732436
5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxyphenol
CID 135645514
(4R)-4-(2-fluorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136683267
(4S)-4-(2-chlorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 941141
2-[4-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]acetate
CID 135622673

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-4-ethoxyphenol?
The IUPAC name of 2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-4-ethoxyphenol (CID 135799493) is 2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-4-ethoxyphenol.
What is the SMILES notation for 2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-4-ethoxyphenol?
The canonical SMILES for 2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-4-ethoxyphenol is CCOc1ccc(O)c(C2N=C(N)Nc3nc4ccccc4n32)c1.
What is the InChIKey of 2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-4-ethoxyphenol?
The InChIKey is PGIFCNWTSQQGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-2-24-10-7-8-14(23)11(9-10)15-20-16(18)21-17-19-12-5-3-4-6-13(12)22(15)17/h3-9,15,23H,2H2,1H3,(H3,18,19,20,21).
What are the key properties of 2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-4-ethoxyphenol?
2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-4-ethoxyphenol has a molecular weight of 323.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-4-ethoxyphenol is sourced from PubChem (CID 135799493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).