N-but-2-ynyl-5-nitropyrimidin-2-amine

C8H8N4O2 — CID 104626226

IUPACN-but-2-ynyl-5-nitropyrimidin-2-amine
SMILESCC#CCNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C8H8N4O2/c1-2-3-4-9-8-10-5-7(6-11-8)12(13)14/h5-6H,4H2,1H3,(H,9,10,11)
InChIKeyUTGLSSNLDMJQKN-UHFFFAOYSA-N
MW192.18 g/mol
LogP0.82
Rot. Bonds3

About N-but-2-ynyl-5-nitropyrimidin-2-amine

N-but-2-ynyl-5-nitropyrimidin-2-amine (PubChem CID 104626226) has the molecular formula C8H8N4O2 and a molecular weight of 192.18 g/mol. Its IUPAC name is N-but-2-ynyl-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-but-2-ynyl-5-nitropyrimidin-2-amine
PubChem CID104626226
Molecular FormulaC8H8N4O2
Molecular Weight192.18 g/mol
Exact Mass192.06
IUPAC NameN-but-2-ynyl-5-nitropyrimidin-2-amine
SMILESCC#CCNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C8H8N4O2/c1-2-3-4-9-8-10-5-7(6-11-8)12(13)14/h5-6H,4H2,1H3,(H,9,10,11)
InChIKeyUTGLSSNLDMJQKN-UHFFFAOYSA-N
XLogP0.82
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-but-2-ynyl-5-methylpyrimidin-2-amine
CID 115903936
3-methyl-1-[(5-nitropyrimidin-2-yl)amino]butan-2-ol
CID 104626095
5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 61147355
N-(2-methyl-2-methylsulfanylpropyl)-5-nitropyrimidin-2-amine
CID 104626121
N,2-dimethyl-N'-(5-nitropyrimidin-2-yl)propane-1,3-diamine
CID 115303176
N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine
CID 115903968
5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 63227033
N-(2-chloroprop-2-enyl)-5-nitropyrimidin-2-amine
CID 104626082
2-methyl-1-[(5-nitropyrimidin-2-yl)amino]pentan-2-ol
CID 113434416
3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 66107756
N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyrimidin-2-amine
CID 113434398
N-[(4-methylcyclohexyl)methyl]-5-nitropyrimidin-2-amine
CID 63243364

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-5-nitropyrimidin-2-amine?
The IUPAC name of N-but-2-ynyl-5-nitropyrimidin-2-amine (CID 104626226) is N-but-2-ynyl-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-but-2-ynyl-5-nitropyrimidin-2-amine?
The canonical SMILES for N-but-2-ynyl-5-nitropyrimidin-2-amine is CC#CCNc1ncc([N+](=O)[O-])cn1.
What is the InChIKey of N-but-2-ynyl-5-nitropyrimidin-2-amine?
The InChIKey is UTGLSSNLDMJQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2/c1-2-3-4-9-8-10-5-7(6-11-8)12(13)14/h5-6H,4H2,1H3,(H,9,10,11).
What are the key properties of N-but-2-ynyl-5-nitropyrimidin-2-amine?
N-but-2-ynyl-5-nitropyrimidin-2-amine has a molecular weight of 192.18 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-5-nitropyrimidin-2-amine is sourced from PubChem (CID 104626226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).