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

C18H16N5O4- — CID 135831083

IUPAC2-[4-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-2-methoxyphenoxy]acetate
SMILESCOc1cc([C@@H]2N=C(N)Nc3nc4ccccc4n32)ccc1OCC(=O)[O-]
InChIInChI=1S/C18H17N5O4/c1-26-14-8-10(6-7-13(14)27-9-15(24)25)16-21-17(19)22-18-20-11-4-2-3-5-12(11)23(16)18/h2-8,16H,9H2,1H3,(H,24,25)(H3,19,20,21,22)/p-1/t16-/m1/s1
InChIKeyZFMOTJKSLWNEAE-MRXNPFEDSA-M
MW366.36 g/mol
LogP0.46
Rot. Bonds5

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

2-[4-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-2-methoxyphenoxy]acetate (PubChem CID 135831083) has the molecular formula C18H16N5O4- and a molecular weight of 366.36 g/mol. Its IUPAC name is 2-[4-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-2-methoxyphenoxy]acetate
PubChem CID135831083
Molecular FormulaC18H16N5O4-
Molecular Weight366.36 g/mol
Exact Mass366.12
IUPAC Name2-[4-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-2-methoxyphenoxy]acetate
SMILESCOc1cc([C@@H]2N=C(N)Nc3nc4ccccc4n32)ccc1OCC(=O)[O-]
InChIInChI=1S/C18H17N5O4/c1-26-14-8-10(6-7-13(14)27-9-15(24)25)16-21-17(19)22-18-20-11-4-2-3-5-12(11)23(16)18/h2-8,16H,9H2,1H3,(H,24,25)(H3,19,20,21,22)/p-1/t16-/m1/s1
InChIKeyZFMOTJKSLWNEAE-MRXNPFEDSA-M
XLogP0.46
TPSA126.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]acetate
CID 135622673
4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135570262
5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxyphenol
CID 135645514
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
4-(4-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3865888
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-naphthalen-2-yl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135843390
4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135680693
(4R)-4-(4-chlorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 901239
(4R)-4-(3-methylphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136744858

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-2-methoxyphenoxy]acetate?
The IUPAC name of 2-[4-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-2-methoxyphenoxy]acetate (CID 135831083) is 2-[4-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for 2-[4-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-2-methoxyphenoxy]acetate?
The canonical SMILES for 2-[4-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-2-methoxyphenoxy]acetate is COc1cc([C@@H]2N=C(N)Nc3nc4ccccc4n32)ccc1OCC(=O)[O-].
What is the InChIKey of 2-[4-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-2-methoxyphenoxy]acetate?
The InChIKey is ZFMOTJKSLWNEAE-MRXNPFEDSA-M. The full InChI is InChI=1S/C18H17N5O4/c1-26-14-8-10(6-7-13(14)27-9-15(24)25)16-21-17(19)22-18-20-11-4-2-3-5-12(11)23(16)18/h2-8,16H,9H2,1H3,(H,24,25)(H3,19,20,21,22)/p-1/t16-/m1/s1.
What are the key properties of 2-[4-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-2-methoxyphenoxy]acetate?
2-[4-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-2-methoxyphenoxy]acetate has a molecular weight of 366.36 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 135831083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).