N-butan-2-yl-6-butoxy-2-cyclopropyl-5-nitropyrimidin-4-amine

C15H24N4O3 — CID 82458922

IUPACN-butan-2-yl-6-butoxy-2-cyclopropyl-5-nitropyrimidin-4-amine
SMILESCCCCOc1nc(C2CC2)nc(NC(C)CC)c1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O3/c1-4-6-9-22-15-12(19(20)21)14(16-10(3)5-2)17-13(18-15)11-7-8-11/h10-11H,4-9H2,1-3H3,(H,16,17,18)
InChIKeyZYUPEPYZZGGPEM-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.65
Rot. Bonds9

About N-butan-2-yl-6-butoxy-2-cyclopropyl-5-nitropyrimidin-4-amine

N-butan-2-yl-6-butoxy-2-cyclopropyl-5-nitropyrimidin-4-amine (PubChem CID 82458922) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is N-butan-2-yl-6-butoxy-2-cyclopropyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-butan-2-yl-6-butoxy-2-cyclopropyl-5-nitropyrimidin-4-amine
PubChem CID82458922
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC NameN-butan-2-yl-6-butoxy-2-cyclopropyl-5-nitropyrimidin-4-amine
SMILESCCCCOc1nc(C2CC2)nc(NC(C)CC)c1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O3/c1-4-6-9-22-15-12(19(20)21)14(16-10(3)5-2)17-13(18-15)11-7-8-11/h10-11H,4-9H2,1-3H3,(H,16,17,18)
InChIKeyZYUPEPYZZGGPEM-UHFFFAOYSA-N
XLogP3.65
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-butan-2-yl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine
CID 82459020
2-cyclohexyl-N-methyl-5-nitro-6-propoxypyrimidin-4-amine
CID 82458454
2-cyclohexyl-N-ethyl-5-nitro-6-propoxypyrimidin-4-amine
CID 82458455
2-cyclopropyl-N-(2-methoxyethyl)-6-(2-methylpropoxy)-5-nitropyrimidin-4-amine
CID 82458912
N-butan-2-yl-6-ethoxy-5-nitro-2-propan-2-ylpyrimidin-4-amine
CID 82454873
N-(2-cyclopropyl-6-ethoxy-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 82458878
6-butoxy-N-tert-butyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
CID 82455079
N-butan-2-yl-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22538940
6-butoxy-4-N-tert-butyl-2-cyclopropylpyrimidine-4,5-diamine
CID 82456312
2-(methoxymethyl)-5-nitro-N-propan-2-yl-6-propoxypyrimidin-4-amine
CID 82457049
2-cyclopropyl-N,5-dimethyl-6-pentoxypyrimidin-4-amine
CID 80988065
6-butoxy-N-butyl-2-ethyl-5-nitropyrimidin-4-amine
CID 82455056

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-6-butoxy-2-cyclopropyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-butan-2-yl-6-butoxy-2-cyclopropyl-5-nitropyrimidin-4-amine (CID 82458922) is N-butan-2-yl-6-butoxy-2-cyclopropyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-butan-2-yl-6-butoxy-2-cyclopropyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-butan-2-yl-6-butoxy-2-cyclopropyl-5-nitropyrimidin-4-amine is CCCCOc1nc(C2CC2)nc(NC(C)CC)c1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-6-butoxy-2-cyclopropyl-5-nitropyrimidin-4-amine?
The InChIKey is ZYUPEPYZZGGPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-4-6-9-22-15-12(19(20)21)14(16-10(3)5-2)17-13(18-15)11-7-8-11/h10-11H,4-9H2,1-3H3,(H,16,17,18).
What are the key properties of N-butan-2-yl-6-butoxy-2-cyclopropyl-5-nitropyrimidin-4-amine?
N-butan-2-yl-6-butoxy-2-cyclopropyl-5-nitropyrimidin-4-amine has a molecular weight of 308.38 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-6-butoxy-2-cyclopropyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 82458922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).