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

C22H22N6O3 — CID 135885788

IUPAC4-[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
SMILESCOc1cc(C2N=C(N)Nc3nc4ccccc4n32)ccc1OCc1c(C)noc1C
InChIInChI=1S/C22H22N6O3/c1-12-15(13(2)31-27-12)11-30-18-9-8-14(10-19(18)29-3)20-25-21(23)26-22-24-16-6-4-5-7-17(16)28(20)22/h4-10,20H,11H2,1-3H3,(H3,23,24,25,26)
InChIKeyBEFFKADYEVKAFE-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.52
Rot. Bonds5

About 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

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 (PubChem CID 135885788) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID135885788
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name4-[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
SMILESCOc1cc(C2N=C(N)Nc3nc4ccccc4n32)ccc1OCc1c(C)noc1C
InChIInChI=1S/C22H22N6O3/c1-12-15(13(2)31-27-12)11-30-18-9-8-14(10-19(18)29-3)20-25-21(23)26-22-24-16-6-4-5-7-17(16)28(20)22/h4-10,20H,11H2,1-3H3,(H3,23,24,25,26)
InChIKeyBEFFKADYEVKAFE-UHFFFAOYSA-N
XLogP3.52
TPSA112.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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]acetate
CID 135831083
2-[4-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-2-methoxyphenoxy]acetic acid
CID 1492457
5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxyphenol
CID 135645514
4-(4-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3865888
4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135680693
4-(2-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3270126
(4R)-4-(3-methylphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136744858
(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
(4S)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135909156
(4R)-4-(4-chlorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 901239

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2N=C(N)Nc3nc4ccccc4n32)ccc1OCc1c(C)noc1C.
What is the InChIKey of 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?
The InChIKey is BEFFKADYEVKAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-12-15(13(2)31-27-12)11-30-18-9-8-14(10-19(18)29-3)20-25-21(23)26-22-24-16-6-4-5-7-17(16)28(20)22/h4-10,20H,11H2,1-3H3,(H3,23,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 418.46 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135885788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).