2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]carbamate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine

C52H59N17O8 — CID 157156513

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]carbamate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine
SMILESCc1cc(CN)nc(-n2ccnc2)n1.Cc1cc(CNC(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)OC(C)(C)C)nc(-n2ccnc2)n1.Cc1cc(CNC(=O)CNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C24H28N6O5.C19H20N6O3.C9H11N5/c1-16-9-18(28-22(27-16)29-8-7-25-14-29)11-26-21(31)13-30(23(32)35-24(2,3)4)12-17-5-6-19-20(10-17)34-15-33-19;1-13-6-15(24-19(23-13)25-5-4-20-11-25)9-22-18(26)10-21-8-14-2-3-16-17(7-14)28-12-27-16;1-7-4-8(5-10)13-9(12-7)14-3-2-11-6-14/h5-10,14H,11-13,15H2,1-4H3,(H,26,31);2-7,11,21H,8-10,12H2,1H3,(H,22,26);2-4,6H,5,10H2,1H3
InChIKeyALWHJTWSQGHFNZ-UHFFFAOYSA-N
MW1050.15 g/mol
LogP4.29
Rot. Bonds16

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]carbamate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine

2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]carbamate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine (PubChem CID 157156513) has the molecular formula C52H59N17O8 and a molecular weight of 1050.15 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]carbamate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]carbamate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine
PubChem CID157156513
Molecular FormulaC52H59N17O8
Molecular Weight1050.15 g/mol
Exact Mass1049.47
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]carbamate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine
SMILESCc1cc(CN)nc(-n2ccnc2)n1.Cc1cc(CNC(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)OC(C)(C)C)nc(-n2ccnc2)n1.Cc1cc(CNC(=O)CNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C24H28N6O5.C19H20N6O3.C9H11N5/c1-16-9-18(28-22(27-16)29-8-7-25-14-29)11-26-21(31)13-30(23(32)35-24(2,3)4)12-17-5-6-19-20(10-17)34-15-33-19;1-13-6-15(24-19(23-13)25-5-4-20-11-25)9-22-18(26)10-21-8-14-2-3-16-17(7-14)28-12-27-16;1-7-4-8(5-10)13-9(12-7)14-3-2-11-6-14/h5-10,14H,11-13,15H2,1-4H3,(H,26,31);2-7,11,21H,8-10,12H2,1H3,(H,22,26);2-4,6H,5,10H2,1H3
InChIKeyALWHJTWSQGHFNZ-UHFFFAOYSA-N
XLogP4.29
TPSA293.51 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.15
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze 2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]carbamate;(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
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(6-fluoropyridin-2-yl)-2-piperazineacetamide
CID 16115113
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-[(phenylmethoxy)carbonyl]piperazine-2-acetamide
CID 16116046
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-imidazol-yl)-4-pyrimidinyl]-4-[[(phenylmethyl)amino]carbonyl]-2-piperazineacetamide
CID 16114995
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
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R)-1-(6-ethyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidin-2-yl]acetamide
CID 16115746
(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
3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide
CID 16116043
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-yl]acetamide
CID 16116562
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
2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide
CID 11596038

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]carbamate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]carbamate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine (CID 157156513) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]carbamate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]carbamate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]carbamate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine is Cc1cc(CN)nc(-n2ccnc2)n1.Cc1cc(CNC(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)OC(C)(C)C)nc(-n2ccnc2)n1.Cc1cc(CNC(=O)CNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]carbamate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine?
The InChIKey is ALWHJTWSQGHFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O5.C19H20N6O3.C9H11N5/c1-16-9-18(28-22(27-16)29-8-7-25-14-29)11-26-21(31)13-30(23(32)35-24(2,3)4)12-17-5-6-19-20(10-17)34-15-33-19;1-13-6-15(24-19(23-13)25-5-4-20-11-25)9-22-18(26)10-21-8-14-2-3-16-17(7-14)28-12-27-16;1-7-4-8(5-10)13-9(12-7)14-3-2-11-6-14/h5-10,14H,11-13,15H2,1-4H3,(H,26,31);2-7,11,21H,8-10,12H2,1H3,(H,22,26);2-4,6H,5,10H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]carbamate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine?
2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]carbamate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine has a molecular weight of 1050.15 g/mol, XLogP of 4.29, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]carbamate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine is sourced from PubChem (CID 157156513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).