methyl 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzoate

C21H16N4O4 — CID 53003281

IUPACmethyl 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H16N4O4/c1-27-21(26)14-4-2-13(3-5-14)19-20(25-9-8-22-11-18(25)24-19)23-15-6-7-16-17(10-15)29-12-28-16/h2-11,23H,12H2,1H3
InChIKeyYSUJEIVRSREUJE-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.66
Rot. Bonds4

About methyl 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzoate

methyl 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzoate (PubChem CID 53003281) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is methyl 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzoate
PubChem CID53003281
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC Namemethyl 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H16N4O4/c1-27-21(26)14-4-2-13(3-5-14)19-20(25-9-8-22-11-18(25)24-19)23-15-6-7-16-17(10-15)29-12-28-16/h2-11,23H,12H2,1H3
InChIKeyYSUJEIVRSREUJE-UHFFFAOYSA-N
XLogP3.66
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrazin-2-yl]phenol
CID 135482448
N-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-amine
CID 7299187
methyl 4-[3-(4-ethoxycarbonylanilino)imidazo[1,2-a]pyrazin-2-yl]benzoate
CID 53207832
methyl 3-[[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]benzoate
CID 53207862
methyl 2-[[2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]benzoate
CID 77134897
4-[[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]benzoic acid
CID 53003283
N-(1,3-benzodioxol-5-yl)-6-bromo-2-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-3-amine
CID 53211014
N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-3-amine
CID 5306720
3-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]-N-methylbenzamide
CID 53207768
[4-[[2-(4-methylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 53207752
3-[[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]benzoic acid
CID 53003286
methyl 4-(3-anilinoimidazo[1,2-a]pyridin-2-yl)benzoate
CID 164601102

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzoate?
The IUPAC name of methyl 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzoate (CID 53003281) is methyl 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzoate is COC(=O)c1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of methyl 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzoate?
The InChIKey is YSUJEIVRSREUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4/c1-27-21(26)14-4-2-13(3-5-14)19-20(25-9-8-22-11-18(25)24-19)23-15-6-7-16-17(10-15)29-12-28-16/h2-11,23H,12H2,1H3.
What are the key properties of methyl 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzoate?
methyl 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzoate has a molecular weight of 388.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzoate is sourced from PubChem (CID 53003281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).