N-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine

C12H22N6O2 — CID 23486807

IUPACN-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine
SMILESCCCCNc1ncnc(NNC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H22N6O2/c1-5-6-7-13-10-9(18(19)20)11(15-8-14-10)16-17-12(2,3)4/h8,17H,5-7H2,1-4H3,(H2,13,14,15,16)
InChIKeyQNWNJGGWHMQLIW-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.31
Rot. Bonds7

About N-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine

N-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine (PubChem CID 23486807) has the molecular formula C12H22N6O2 and a molecular weight of 282.35 g/mol. Its IUPAC name is N-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine
PubChem CID23486807
Molecular FormulaC12H22N6O2
Molecular Weight282.35 g/mol
Exact Mass282.18
IUPAC NameN-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine
SMILESCCCCNc1ncnc(NNC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H22N6O2/c1-5-6-7-13-10-9(18(19)20)11(15-8-14-10)16-17-12(2,3)4/h8,17H,5-7H2,1-4H3,(H2,13,14,15,16)
InChIKeyQNWNJGGWHMQLIW-UHFFFAOYSA-N
XLogP2.31
TPSA105.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(2-tert-butylhydrazinyl)-5-nitro-N-propylpyrimidin-4-amine
CID 23487405
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23486771
6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 23486666
N-butan-2-yl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22537563
4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486754
6-(2-tert-butylhydrazinyl)-N-(2-morpholin-4-ylethyl)-5-nitropyrimidin-4-amine
CID 22537557
N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 23494443
6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485415
N'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23486781
6-(2-tert-butylhydrazinyl)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482737
6-N-butyl-5-nitro-4-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 23486711

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine (CID 23486807) is N-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine is CCCCNc1ncnc(NNC(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of N-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine?
The InChIKey is QNWNJGGWHMQLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O2/c1-5-6-7-13-10-9(18(19)20)11(15-8-14-10)16-17-12(2,3)4/h8,17H,5-7H2,1-4H3,(H2,13,14,15,16).
What are the key properties of N-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine?
N-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine has a molecular weight of 282.35 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23486807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).