tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate;5-(C,N-dimethylcarbonimidoyl)-6-methylpyrimidin-4-amine;ethane

C27H53N5O2 — CID 144719069

IUPACtert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate;5-(C,N-dimethylcarbonimidoyl)-6-methylpyrimidin-4-amine;ethane
SMILESC/N=C(\C)c1c(C)ncnc1N.CC.CC.CC.CC1CC2(CCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C13H23NO2.C8H12N4.3C2H6/c1-10-7-13(8-10)5-6-14(9-13)11(15)16-12(2,3)4;1-5(10-3)7-6(2)11-4-12-8(7)9;3*1-2/h10H,5-9H2,1-4H3;4H,1-3H3,(H2,9,11,12);3*1-2H3/b;10-5+;;;
InChIKeyZASSUDAACUFDGG-SBCBBPBTSA-N
MW479.75 g/mol
LogP6.93
Rot. Bonds1

About tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate;5-(C,N-dimethylcarbonimidoyl)-6-methylpyrimidin-4-amine;ethane

tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate;5-(C,N-dimethylcarbonimidoyl)-6-methylpyrimidin-4-amine;ethane (PubChem CID 144719069) has the molecular formula C27H53N5O2 and a molecular weight of 479.75 g/mol. Its IUPAC name is tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate;5-(C,N-dimethylcarbonimidoyl)-6-methylpyrimidin-4-amine;ethane.

Molecular Properties

Compound Nametert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate;5-(C,N-dimethylcarbonimidoyl)-6-methylpyrimidin-4-amine;ethane
PubChem CID144719069
Molecular FormulaC27H53N5O2
Molecular Weight479.75 g/mol
Exact Mass479.42
IUPAC Nametert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate;5-(C,N-dimethylcarbonimidoyl)-6-methylpyrimidin-4-amine;ethane
SMILESC/N=C(\C)c1c(C)ncnc1N.CC.CC.CC.CC1CC2(CCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C13H23NO2.C8H12N4.3C2H6/c1-10-7-13(8-10)5-6-14(9-13)11(15)16-12(2,3)4;1-5(10-3)7-6(2)11-4-12-8(7)9;3*1-2/h10H,5-9H2,1-4H3;4H,1-3H3,(H2,9,11,12);3*1-2H3/b;10-5+;;;
InChIKeyZASSUDAACUFDGG-SBCBBPBTSA-N
XLogP6.93
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.75
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(3S)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599640
tert-butyl 4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599647
tert-butyl 4-(3-fluoropyrrolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 176372354
tert-Butyl 3-(2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl)propylcarbamate
CID 86633392
Tert-butyl 4-[2-(4-amino-6-methylpyrimidin-5-yl)ethynyl]piperidine-1-carboxylate
CID 90442568
Butane;tert-butyl 4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane
CID 143738873
Tert-butyl pyrrolidine-1-carboxylate;5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 144309285
Tert-butyl 2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate;ethane
CID 144719060
Tert-butyl 4-amino-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate
CID 162458035
tert-butyl N-[[3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]cyclopentyl]methyl]-N-ethylcarbamate;methanol;propane
CID 167460649
tert-butyl N-[1-[5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-2-yl]piperidin-4-yl]-N-methylcarbamate
CID 177361527
4-(3-dimethylamino-pyrrolidin-1-yl)-5,8-dihydro-6H-pyrido[3,4-d]pyrimidine-7-carboxylic acid tert-butylester
CID 77068243

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate;5-(C,N-dimethylcarbonimidoyl)-6-methylpyrimidin-4-amine;ethane?
The IUPAC name of tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate;5-(C,N-dimethylcarbonimidoyl)-6-methylpyrimidin-4-amine;ethane (CID 144719069) is tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate;5-(C,N-dimethylcarbonimidoyl)-6-methylpyrimidin-4-amine;ethane.
What is the SMILES notation for tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate;5-(C,N-dimethylcarbonimidoyl)-6-methylpyrimidin-4-amine;ethane?
The canonical SMILES for tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate;5-(C,N-dimethylcarbonimidoyl)-6-methylpyrimidin-4-amine;ethane is C/N=C(\C)c1c(C)ncnc1N.CC.CC.CC.CC1CC2(CCN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate;5-(C,N-dimethylcarbonimidoyl)-6-methylpyrimidin-4-amine;ethane?
The InChIKey is ZASSUDAACUFDGG-SBCBBPBTSA-N. The full InChI is InChI=1S/C13H23NO2.C8H12N4.3C2H6/c1-10-7-13(8-10)5-6-14(9-13)11(15)16-12(2,3)4;1-5(10-3)7-6(2)11-4-12-8(7)9;3*1-2/h10H,5-9H2,1-4H3;4H,1-3H3,(H2,9,11,12);3*1-2H3/b;10-5+;;;.
What are the key properties of tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate;5-(C,N-dimethylcarbonimidoyl)-6-methylpyrimidin-4-amine;ethane?
tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate;5-(C,N-dimethylcarbonimidoyl)-6-methylpyrimidin-4-amine;ethane has a molecular weight of 479.75 g/mol, XLogP of 6.93, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate;5-(C,N-dimethylcarbonimidoyl)-6-methylpyrimidin-4-amine;ethane is sourced from PubChem (CID 144719069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).