tert-butyl N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate;2,6-dimethyl-5-nitropyrimidin-4-amine

C17H24N8O6 — CID 160861792

IUPACtert-butyl N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate;2,6-dimethyl-5-nitropyrimidin-4-amine
SMILESCc1nc(C)c([N+](=O)[O-])c(N)n1.Cc1nc(C)c([N+](=O)[O-])c(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C11H16N4O4.C6H8N4O2/c1-6-8(15(17)18)9(13-7(2)12-6)14-10(16)19-11(3,4)5;1-3-5(10(11)12)6(7)9-4(2)8-3/h1-5H3,(H,12,13,14,16);1-2H3,(H2,7,8,9)
InChIKeySKOWYUVMNYHESJ-UHFFFAOYSA-N
MW436.43 g/mol
LogP2.93
Rot. Bonds3

About tert-butyl N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate;2,6-dimethyl-5-nitropyrimidin-4-amine

tert-butyl N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate;2,6-dimethyl-5-nitropyrimidin-4-amine (PubChem CID 160861792) has the molecular formula C17H24N8O6 and a molecular weight of 436.43 g/mol. Its IUPAC name is tert-butyl N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate;2,6-dimethyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Nametert-butyl N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate;2,6-dimethyl-5-nitropyrimidin-4-amine
PubChem CID160861792
Molecular FormulaC17H24N8O6
Molecular Weight436.43 g/mol
Exact Mass436.18
IUPAC Nametert-butyl N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate;2,6-dimethyl-5-nitropyrimidin-4-amine
SMILESCc1nc(C)c([N+](=O)[O-])c(N)n1.Cc1nc(C)c([N+](=O)[O-])c(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C11H16N4O4.C6H8N4O2/c1-6-8(15(17)18)9(13-7(2)12-6)14-10(16)19-11(3,4)5;1-3-5(10(11)12)6(7)9-4(2)8-3/h1-5H3,(H,12,13,14,16);1-2H3,(H2,7,8,9)
InChIKeySKOWYUVMNYHESJ-UHFFFAOYSA-N
XLogP2.93
TPSA202.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate;2,6-dimethyl-5-nitropyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;3-methyl-5-nitropyridin-2-amine
CID 161489712
tert-butyl N-(6-amino-2-methyl-3-pyridinyl)carbamate
CID 82342800
6-methoxy-2-methyl-5-nitropyrimidin-4-amine
CID 82454704
tert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate
CID 170637976
tert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane
CID 143884913
tert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate
CID 56924569
tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate
CID 161096771
tert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine
CID 159542032
tert-butyl N-(3-amino-5-nitrophenyl)carbamate
CID 118491345
tert-butyl N-(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)carbamate
CID 20623978
tert-butyl 5-amino-1-methyl-4-nitropyrazole-3-carboxylate
CID 150741183
tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamate
CID 155586563

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate;2,6-dimethyl-5-nitropyrimidin-4-amine?
The IUPAC name of tert-butyl N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate;2,6-dimethyl-5-nitropyrimidin-4-amine (CID 160861792) is tert-butyl N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate;2,6-dimethyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for tert-butyl N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate;2,6-dimethyl-5-nitropyrimidin-4-amine?
The canonical SMILES for tert-butyl N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate;2,6-dimethyl-5-nitropyrimidin-4-amine is Cc1nc(C)c([N+](=O)[O-])c(N)n1.Cc1nc(C)c([N+](=O)[O-])c(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate;2,6-dimethyl-5-nitropyrimidin-4-amine?
The InChIKey is SKOWYUVMNYHESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4.C6H8N4O2/c1-6-8(15(17)18)9(13-7(2)12-6)14-10(16)19-11(3,4)5;1-3-5(10(11)12)6(7)9-4(2)8-3/h1-5H3,(H,12,13,14,16);1-2H3,(H2,7,8,9).
What are the key properties of tert-butyl N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate;2,6-dimethyl-5-nitropyrimidin-4-amine?
tert-butyl N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate;2,6-dimethyl-5-nitropyrimidin-4-amine has a molecular weight of 436.43 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate;2,6-dimethyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 160861792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).