N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethanamine;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethyl]carbamate;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine

C64H81N17O6 — CID 159615082

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethanamine;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethyl]carbamate;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine
SMILESCc1cc(C2CCCCN2)nc(-n2ccnc2)n1.Cc1cc(C2CCCCN2CCN(Cc2ccc3c(c2)OCO3)C(=O)OC(C)(C)C)nc(-n2ccnc2)n1.Cc1cc(C2CCCCN2CCNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C28H36N6O4.C23H28N6O2.C13H17N5/c1-20-15-22(31-26(30-20)34-12-10-29-18-34)23-7-5-6-11-32(23)13-14-33(27(35)38-28(2,3)4)17-21-8-9-24-25(16-21)37-19-36-24;1-17-12-19(27-23(26-17)29-11-8-25-15-29)20-4-2-3-9-28(20)10-7-24-14-18-5-6-21-22(13-18)31-16-30-21;1-10-8-12(11-4-2-3-5-15-11)17-13(16-10)18-7-6-14-9-18/h8-10,12,15-16,18,23H,5-7,11,13-14,17,19H2,1-4H3;5-6,8,11-13,15,20,24H,2-4,7,9-10,14,16H2,1H3;6-9,11,15H,2-5H2,1H3
InChIKeyMNELCFZQYSOHOY-UHFFFAOYSA-N
MW1184.46 g/mol
LogP9.47
Rot. Bonds16

About N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethanamine;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethyl]carbamate;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethanamine;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethyl]carbamate;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine (PubChem CID 159615082) has the molecular formula C64H81N17O6 and a molecular weight of 1184.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethanamine;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethyl]carbamate;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethanamine;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethyl]carbamate;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine
PubChem CID159615082
Molecular FormulaC64H81N17O6
Molecular Weight1184.46 g/mol
Exact Mass1183.66
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethanamine;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethyl]carbamate;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine
SMILESCc1cc(C2CCCCN2)nc(-n2ccnc2)n1.Cc1cc(C2CCCCN2CCN(Cc2ccc3c(c2)OCO3)C(=O)OC(C)(C)C)nc(-n2ccnc2)n1.Cc1cc(C2CCCCN2CCNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C28H36N6O4.C23H28N6O2.C13H17N5/c1-20-15-22(31-26(30-20)34-12-10-29-18-34)23-7-5-6-11-32(23)13-14-33(27(35)38-28(2,3)4)17-21-8-9-24-25(16-21)37-19-36-24;1-17-12-19(27-23(26-17)29-11-8-25-15-29)20-4-2-3-9-28(20)10-7-24-14-18-5-6-21-22(13-18)31-16-30-21;1-10-8-12(11-4-2-3-5-15-11)17-13(16-10)18-7-6-14-9-18/h8-10,12,15-16,18,23H,5-7,11,13-14,17,19H2,1-4H3;5-6,8,11-13,15,20,24H,2-4,7,9-10,14,16H2,1H3;6-9,11,15H,2-5H2,1H3
InChIKeyMNELCFZQYSOHOY-UHFFFAOYSA-N
XLogP9.47
TPSA227.80 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.46
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethanamine;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethyl]carbamate;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine with MolForge

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Related Compounds

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
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)-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-N'-methylethane-1,2-diamine
CID 11502103
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
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
N-[(1,3-benzodioxol-5-yl)methyl]-4-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-2-piperazineacetamide
CID 16115608
N-[(1,3-benzodioxol-5-yl)methyl]-4-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-1-(phenylmethyl)-2-piperazineacetamide
CID 16115609

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethanamine;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethyl]carbamate;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethanamine;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethyl]carbamate;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine (CID 159615082) is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethanamine;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethyl]carbamate;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethanamine;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethyl]carbamate;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethanamine;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethyl]carbamate;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine is Cc1cc(C2CCCCN2)nc(-n2ccnc2)n1.Cc1cc(C2CCCCN2CCN(Cc2ccc3c(c2)OCO3)C(=O)OC(C)(C)C)nc(-n2ccnc2)n1.Cc1cc(C2CCCCN2CCNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethanamine;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethyl]carbamate;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine?
The InChIKey is MNELCFZQYSOHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4.C23H28N6O2.C13H17N5/c1-20-15-22(31-26(30-20)34-12-10-29-18-34)23-7-5-6-11-32(23)13-14-33(27(35)38-28(2,3)4)17-21-8-9-24-25(16-21)37-19-36-24;1-17-12-19(27-23(26-17)29-11-8-25-15-29)20-4-2-3-9-28(20)10-7-24-14-18-5-6-21-22(13-18)31-16-30-21;1-10-8-12(11-4-2-3-5-15-11)17-13(16-10)18-7-6-14-9-18/h8-10,12,15-16,18,23H,5-7,11,13-14,17,19H2,1-4H3;5-6,8,11-13,15,20,24H,2-4,7,9-10,14,16H2,1H3;6-9,11,15H,2-5H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethanamine;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethyl]carbamate;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine?
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethanamine;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethyl]carbamate;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine has a molecular weight of 1184.46 g/mol, XLogP of 9.47, 16 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethanamine;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]ethyl]carbamate;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine is sourced from PubChem (CID 159615082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).