4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

C17H15N5O3 — CID 135680693

IUPAC4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCOc1cc(C2N=C(N)Nc3nc4ccccc4n32)cc2c1OCO2
InChIInChI=1S/C17H15N5O3/c1-23-12-6-9(7-13-14(12)25-8-24-13)15-20-16(18)21-17-19-10-4-2-3-5-11(10)22(15)17/h2-7,15H,8H2,1H3,(H3,18,19,20,21)
InChIKeyYSKFVOKWAVUSET-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.06
Rot. Bonds2

About 4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 135680693) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Name4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID135680693
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCOc1cc(C2N=C(N)Nc3nc4ccccc4n32)cc2c1OCO2
InChIInChI=1S/C17H15N5O3/c1-23-12-6-9(7-13-14(12)25-8-24-13)15-20-16(18)21-17-19-10-4-2-3-5-11(10)22(15)17/h2-7,15H,8H2,1H3,(H3,18,19,20,21)
InChIKeyYSKFVOKWAVUSET-UHFFFAOYSA-N
XLogP2.06
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3865888
5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxyphenol
CID 135645514
4-(2-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3270126
4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135570262
2-[4-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-2-methoxyphenoxy]acetic acid
CID 1492457
2-[4-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-2-methoxyphenoxy]acetate
CID 135831083
(4R)-4-(4-chlorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 901239
(4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 1251170
(4R)-4-(7-methoxy-2H-chromen-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135911114
4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135885788
5-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-3-methoxybenzene-1,2-diol
CID 135952945
(4R)-4-(4-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136911305

Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of 4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 135680693) is 4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for 4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for 4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is COc1cc(C2N=C(N)Nc3nc4ccccc4n32)cc2c1OCO2.
What is the InChIKey of 4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is YSKFVOKWAVUSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-23-12-6-9(7-13-14(12)25-8-24-13)15-20-16(18)21-17-19-10-4-2-3-5-11(10)22(15)17/h2-7,15H,8H2,1H3,(H3,18,19,20,21).
What are the key properties of 4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 337.34 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 135680693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).