tert-butyl N-[2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pentyl]-N-methylcarbamate;ethane

C19H36N6O2 — CID 144923728

IUPACtert-butyl N-[2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pentyl]-N-methylcarbamate;ethane
SMILESCC.[H]/N=C(\C)c1c(N)ncnc1NC(CCC)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N6O2.C2H6/c1-7-8-12(9-23(6)16(24)25-17(3,4)5)22-15-13(11(2)18)14(19)20-10-21-15;1-2/h10,12,18H,7-9H2,1-6H3,(H3,19,20,21,22);1-2H3/b18-11+;
InChIKeyGSDGMPFUGDYXCT-NWBUNABESA-N
MW380.54 g/mol
LogP3.92
Rot. Bonds7

About tert-butyl N-[2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pentyl]-N-methylcarbamate;ethane

tert-butyl N-[2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pentyl]-N-methylcarbamate;ethane (PubChem CID 144923728) has the molecular formula C19H36N6O2 and a molecular weight of 380.54 g/mol. Its IUPAC name is tert-butyl N-[2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pentyl]-N-methylcarbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pentyl]-N-methylcarbamate;ethane
PubChem CID144923728
Molecular FormulaC19H36N6O2
Molecular Weight380.54 g/mol
Exact Mass380.29
IUPAC Nametert-butyl N-[2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pentyl]-N-methylcarbamate;ethane
SMILESCC.[H]/N=C(\C)c1c(N)ncnc1NC(CCC)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N6O2.C2H6/c1-7-8-12(9-23(6)16(24)25-17(3,4)5)22-15-13(11(2)18)14(19)20-10-21-15;1-2/h10,12,18H,7-9H2,1-6H3,(H3,19,20,21,22);1-2H3/b18-11+;
InChIKeyGSDGMPFUGDYXCT-NWBUNABESA-N
XLogP3.92
TPSA117.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-[2-(4,6-dichloropyrimidin-5-yl)ethylamino]piperidine-1-carboxylate
CID 58270335
Tert-butyl 4-[(6-chloro-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 58270367
tert-butyl N-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]carbamate
CID 58770025
tert-butyl (2S)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 67090322
Tert-butyl 2-[[(5-ethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 67090325
tert-butyl N-(5-ethylpyrimidin-2-yl)-N-piperidin-4-ylcarbamate
CID 67469788
4-(6-Amino-5-cyclopropyl-pyrimidin-4-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 67538239
4-(5,6,7,8-Tetrahydro-pyrido[2,3-d]pyrimidin-4-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 67538462
(7S)-4-(7-Methyl-5,6,7,8-tetrahydro-pyrido[2,3-d]pyrimidin-4-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 67539196
4-(7-Methyl-5,6,7,8-tetrahydro-pyrido[2,3-d]pyrimidin-4-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 67539197
4-(5-Methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 67539665
tert-butyl 7-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 68110155

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pentyl]-N-methylcarbamate;ethane?
The IUPAC name of tert-butyl N-[2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pentyl]-N-methylcarbamate;ethane (CID 144923728) is tert-butyl N-[2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pentyl]-N-methylcarbamate;ethane.
What is the SMILES notation for tert-butyl N-[2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pentyl]-N-methylcarbamate;ethane?
The canonical SMILES for tert-butyl N-[2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pentyl]-N-methylcarbamate;ethane is CC.[H]/N=C(\C)c1c(N)ncnc1NC(CCC)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pentyl]-N-methylcarbamate;ethane?
The InChIKey is GSDGMPFUGDYXCT-NWBUNABESA-N. The full InChI is InChI=1S/C17H30N6O2.C2H6/c1-7-8-12(9-23(6)16(24)25-17(3,4)5)22-15-13(11(2)18)14(19)20-10-21-15;1-2/h10,12,18H,7-9H2,1-6H3,(H3,19,20,21,22);1-2H3/b18-11+;.
What are the key properties of tert-butyl N-[2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pentyl]-N-methylcarbamate;ethane?
tert-butyl N-[2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pentyl]-N-methylcarbamate;ethane has a molecular weight of 380.54 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pentyl]-N-methylcarbamate;ethane is sourced from PubChem (CID 144923728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).