ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine

C45H54N16O7 — CID 159628927

IUPACethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine
SMILESCCOC(=O)CN(Cc1cc(C)nc(-n2ccnc2)n1)C(=O)NCCc1ccc2c(c1)OCO2.CCOC(=O)CNCc1cc(C)nc(-n2ccnc2)n1.Cc1cc(CN)nc(-n2ccnc2)n1
InChIInChI=1S/C23H26N6O5.C13H17N5O2.C9H11N5/c1-3-32-21(30)13-29(12-18-10-16(2)26-22(27-18)28-9-8-24-14-28)23(31)25-7-6-17-4-5-19-20(11-17)34-15-33-19;1-3-20-12(19)8-15-7-11-6-10(2)16-13(17-11)18-5-4-14-9-18;1-7-4-8(5-10)13-9(12-7)14-3-2-11-6-14/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H,25,31);4-6,9,15H,3,7-8H2,1-2H3;2-4,6H,5,10H2,1H3
InChIKeyMOWDNYBZOMHQMO-UHFFFAOYSA-N
MW931.03 g/mol
LogP3.07
Rot. Bonds17

About ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine

ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine (PubChem CID 159628927) has the molecular formula C45H54N16O7 and a molecular weight of 931.03 g/mol. Its IUPAC name is ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine.

Molecular Properties

Compound Nameethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine
PubChem CID159628927
Molecular FormulaC45H54N16O7
Molecular Weight931.03 g/mol
Exact Mass930.44
IUPAC Nameethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine
SMILESCCOC(=O)CN(Cc1cc(C)nc(-n2ccnc2)n1)C(=O)NCCc1ccc2c(c1)OCO2.CCOC(=O)CNCc1cc(C)nc(-n2ccnc2)n1.Cc1cc(CN)nc(-n2ccnc2)n1
InChIInChI=1S/C23H26N6O5.C13H17N5O2.C9H11N5/c1-3-32-21(30)13-29(12-18-10-16(2)26-22(27-18)28-9-8-24-14-28)23(31)25-7-6-17-4-5-19-20(11-17)34-15-33-19;1-3-20-12(19)8-15-7-11-6-10(2)16-13(17-11)18-5-4-14-9-18;1-7-4-8(5-10)13-9(12-7)14-3-2-11-6-14/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H,25,31);4-6,9,15H,3,7-8H2,1-2H3;2-4,6H,5,10H2,1H3
InChIKeyMOWDNYBZOMHQMO-UHFFFAOYSA-N
XLogP3.07
TPSA272.25 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.03
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine with MolForge

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Related Compounds

N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide
CID 16115747
Ethyl 2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]acetate
CID 16115114
2-((R)-4-(2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl)-1-isobutyrylpiperazin-2-yl)-N-(benzo[d][1,3]dioxol-5-ylmethyl)acetamide
CID 16115744
(2R)-N-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)-1-(6-ethyl-2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 16115748
2-(2-Imidazol-1-yl-6-methyl-pyrimidin-4-yl)-pyrrolidine-1-carboxylic acid (2-benzo[1,3]dioxol-5-yl-ethyl)-amide
CID 11531856
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]acetamide
CID 11582528
N-[2-(1,3-benzodioxol-5-ylmethoxy)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethanamine
CID 11589024
2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide
CID 11596038
2-(1,3-Benzodioxol-5-ylmethylamino)-1-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone
CID 11596934
1-[2-(1,3-Benzodioxol-5-yl)ethyl]-3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]urea
CID 11646596
N-[(1,3-benzodioxol-5-yl)methyl]-4-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-1-(methylcarbonyl)-2-piperazineacetamide
CID 16115610
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butan-1-amine
CID 57392807

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine?
The IUPAC name of ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine (CID 159628927) is ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine.
What is the SMILES notation for ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine?
The canonical SMILES for ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine is CCOC(=O)CN(Cc1cc(C)nc(-n2ccnc2)n1)C(=O)NCCc1ccc2c(c1)OCO2.CCOC(=O)CNCc1cc(C)nc(-n2ccnc2)n1.Cc1cc(CN)nc(-n2ccnc2)n1.
What is the InChIKey of ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine?
The InChIKey is MOWDNYBZOMHQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5.C13H17N5O2.C9H11N5/c1-3-32-21(30)13-29(12-18-10-16(2)26-22(27-18)28-9-8-24-14-28)23(31)25-7-6-17-4-5-19-20(11-17)34-15-33-19;1-3-20-12(19)8-15-7-11-6-10(2)16-13(17-11)18-5-4-14-9-18;1-7-4-8(5-10)13-9(12-7)14-3-2-11-6-14/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H,25,31);4-6,9,15H,3,7-8H2,1-2H3;2-4,6H,5,10H2,1H3.
What are the key properties of ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine?
ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine has a molecular weight of 931.03 g/mol, XLogP of 3.07, 17 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine is sourced from PubChem (CID 159628927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).