6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine

C11H19N5O3 — CID 23486771

IUPAC6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCNc1ncnc(NCCOC)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O3/c1-3-4-5-12-10-9(16(17)18)11(15-8-14-10)13-6-7-19-2/h8H,3-7H2,1-2H3,(H2,12,13,14,15)
InChIKeyIYGGVEHGJHZWEC-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.66
Rot. Bonds9

About 6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine

6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23486771) has the molecular formula C11H19N5O3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23486771
Molecular FormulaC11H19N5O3
Molecular Weight269.30 g/mol
Exact Mass269.15
IUPAC Name6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCNc1ncnc(NCCOC)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O3/c1-3-4-5-12-10-9(16(17)18)11(15-8-14-10)13-6-7-19-2/h8H,3-7H2,1-2H3,(H2,12,13,14,15)
InChIKeyIYGGVEHGJHZWEC-UHFFFAOYSA-N
XLogP1.66
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
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

5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
4-N-[2-(2-methoxyethoxy)ethyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80793151
6-(2-methoxyethoxy)-5-nitro-N-pentylpyrimidin-4-amine
CID 82455140
6-(2,2-dimethylhydrazinyl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
CID 22528115
6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23494567
6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 23486666
N-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine
CID 23486807
4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23482867
N-(2-methoxyethyl)-6-(2-methylpropoxy)-5-nitropyrimidin-4-amine
CID 82454625
4-N-(1-methoxybutan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80837681
4-N-(3-methoxy-2-methylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80816301
6-N-(2-methoxyethyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22531057

Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine (CID 23486771) is 6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine is CCCCNc1ncnc(NCCOC)c1[N+](=O)[O-].
What is the InChIKey of 6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is IYGGVEHGJHZWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-3-4-5-12-10-9(16(17)18)11(15-8-14-10)13-6-7-19-2/h8H,3-7H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine?
6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 269.30 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23486771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).