N-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine

C10H16N4O3 — CID 80858601

IUPACN-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(OCCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O3/c1-7(2)4-5-17-10-8(14(15)16)9(11-3)12-6-13-10/h6-7H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyQVRASIVJVGUMCS-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.85
Rot. Bonds6

About N-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine

N-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine (PubChem CID 80858601) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is N-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine
PubChem CID80858601
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC NameN-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(OCCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O3/c1-7(2)4-5-17-10-8(14(15)16)9(11-3)12-6-13-10/h6-7H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyQVRASIVJVGUMCS-UHFFFAOYSA-N
XLogP1.85
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.85
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

6-(2-methoxyethoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 80860362
6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23486998
6-heptoxy-N-methyl-5-nitropyrimidin-4-amine
CID 80861777
6-(2-methoxyethoxy)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 82455146
N-methyl-6-[(2-methylpropan-2-yl)oxy]-5-nitropyrimidin-4-amine
CID 80861886
6-(2-methylpropoxy)-5-nitro-N-propan-2-ylpyrimidin-4-amine
CID 82454610
6-N-methyl-4-N-(2-methylpropyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 80820646
N-methyl-6-(3-methylbutoxy)-5-propylpyrimidin-4-amine
CID 80858342
N-(2-methoxyethyl)-6-(2-methylpropoxy)-5-nitropyrimidin-4-amine
CID 82454625
5-nitro-6-propoxy-N-propylpyrimidin-4-amine
CID 80866918
2-(6-hydrazinyl-5-nitropyrimidin-4-yl)oxyethanol
CID 80912433
6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 2822070

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine (CID 80858601) is N-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine is CNc1ncnc(OCCC(C)C)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine?
The InChIKey is QVRASIVJVGUMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-7(2)4-5-17-10-8(14(15)16)9(11-3)12-6-13-10/h6-7H,4-5H2,1-3H3,(H,11,12,13).
What are the key properties of N-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine?
N-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine has a molecular weight of 240.26 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 80858601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).