4-N-butan-2-yl-4-N-ethyl-5-nitropyrimidine-4,6-diamine

C10H17N5O2 — CID 80784628

IUPAC4-N-butan-2-yl-4-N-ethyl-5-nitropyrimidine-4,6-diamine
SMILESCCC(C)N(CC)c1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N5O2/c1-4-7(3)14(5-2)10-8(15(16)17)9(11)12-6-13-10/h6-7H,4-5H2,1-3H3,(H2,11,12,13)
InChIKeyIAEAUOOPGDRUJD-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.59
Rot. Bonds5

About 4-N-butan-2-yl-4-N-ethyl-5-nitropyrimidine-4,6-diamine

4-N-butan-2-yl-4-N-ethyl-5-nitropyrimidine-4,6-diamine (PubChem CID 80784628) has the molecular formula C10H17N5O2 and a molecular weight of 239.28 g/mol. Its IUPAC name is 4-N-butan-2-yl-4-N-ethyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-butan-2-yl-4-N-ethyl-5-nitropyrimidine-4,6-diamine
PubChem CID80784628
Molecular FormulaC10H17N5O2
Molecular Weight239.28 g/mol
Exact Mass239.14
IUPAC Name4-N-butan-2-yl-4-N-ethyl-5-nitropyrimidine-4,6-diamine
SMILESCCC(C)N(CC)c1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N5O2/c1-4-7(3)14(5-2)10-8(15(16)17)9(11)12-6-13-10/h6-7H,4-5H2,1-3H3,(H2,11,12,13)
InChIKeyIAEAUOOPGDRUJD-UHFFFAOYSA-N
XLogP1.59
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-amino-6-[butan-2-yl(ethyl)amino]pyrimidin-5-yl]-methoxy-oxoazanium
CID 144708838
1-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]propan-2-ol
CID 80826749
2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide
CID 80808538
2-N-ethyl-2-N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 103192603
2-[(6-amino-5-nitropyrimidin-4-yl)-ethylamino]-N-methylacetamide
CID 80808990
2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]ethanol
CID 51045406
4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 80795257
4-N-[2-(dimethylamino)ethyl]-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80815798
4-N-methyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 80791146
4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80821259
4-N-(cyclopropylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80797881
6-hydrazinyl-N-(2-methylpropyl)-5-nitro-N-pentan-3-ylpyrimidin-4-amine
CID 80929018

Frequently Asked Questions

What is the IUPAC name of 4-N-butan-2-yl-4-N-ethyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-butan-2-yl-4-N-ethyl-5-nitropyrimidine-4,6-diamine (CID 80784628) is 4-N-butan-2-yl-4-N-ethyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-butan-2-yl-4-N-ethyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-butan-2-yl-4-N-ethyl-5-nitropyrimidine-4,6-diamine is CCC(C)N(CC)c1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 4-N-butan-2-yl-4-N-ethyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is IAEAUOOPGDRUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O2/c1-4-7(3)14(5-2)10-8(15(16)17)9(11)12-6-13-10/h6-7H,4-5H2,1-3H3,(H2,11,12,13).
What are the key properties of 4-N-butan-2-yl-4-N-ethyl-5-nitropyrimidine-4,6-diamine?
4-N-butan-2-yl-4-N-ethyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 239.28 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butan-2-yl-4-N-ethyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80784628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).