6-butoxy-N-butyl-2-ethyl-5-nitropyrimidin-4-amine

C14H24N4O3 — CID 82455056

IUPAC6-butoxy-N-butyl-2-ethyl-5-nitropyrimidin-4-amine
SMILESCCCCNc1nc(CC)nc(OCCCC)c1[N+](=O)[O-]
InChIInChI=1S/C14H24N4O3/c1-4-7-9-15-13-12(18(19)20)14(21-10-8-5-2)17-11(6-3)16-13/h4-10H2,1-3H3,(H,15,16,17)
InChIKeyMACZKIIKFJPSTJ-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.34
Rot. Bonds10

About 6-butoxy-N-butyl-2-ethyl-5-nitropyrimidin-4-amine

6-butoxy-N-butyl-2-ethyl-5-nitropyrimidin-4-amine (PubChem CID 82455056) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 6-butoxy-N-butyl-2-ethyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-butoxy-N-butyl-2-ethyl-5-nitropyrimidin-4-amine
PubChem CID82455056
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name6-butoxy-N-butyl-2-ethyl-5-nitropyrimidin-4-amine
SMILESCCCCNc1nc(CC)nc(OCCCC)c1[N+](=O)[O-]
InChIInChI=1S/C14H24N4O3/c1-4-7-9-15-13-12(18(19)20)14(21-10-8-5-2)17-11(6-3)16-13/h4-10H2,1-3H3,(H,15,16,17)
InChIKeyMACZKIIKFJPSTJ-UHFFFAOYSA-N
XLogP3.34
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.34
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

6-butoxy-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine
CID 82455060
N-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine
CID 82454935
6-butoxy-4-N-butyl-2-ethylpyrimidine-4,5-diamine
CID 82455756
6-ethoxy-N-hexyl-5-nitro-2-propylpyrimidin-4-amine
CID 82454885
2-ethyl-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine
CID 82454936
6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine
CID 82458956
2-ethyl-6-(2-methoxyethoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 82455103
N-cyclohexyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine
CID 82454945
6-(2-methoxyethoxy)-5-nitro-N-pentylpyrimidin-4-amine
CID 82455140
N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486847
6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23486771
6-butoxy-N-tert-butyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
CID 82455079

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-N-butyl-2-ethyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-butoxy-N-butyl-2-ethyl-5-nitropyrimidin-4-amine (CID 82455056) is 6-butoxy-N-butyl-2-ethyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-butoxy-N-butyl-2-ethyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-butoxy-N-butyl-2-ethyl-5-nitropyrimidin-4-amine is CCCCNc1nc(CC)nc(OCCCC)c1[N+](=O)[O-].
What is the InChIKey of 6-butoxy-N-butyl-2-ethyl-5-nitropyrimidin-4-amine?
The InChIKey is MACZKIIKFJPSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-4-7-9-15-13-12(18(19)20)14(21-10-8-5-2)17-11(6-3)16-13/h4-10H2,1-3H3,(H,15,16,17).
What are the key properties of 6-butoxy-N-butyl-2-ethyl-5-nitropyrimidin-4-amine?
6-butoxy-N-butyl-2-ethyl-5-nitropyrimidin-4-amine has a molecular weight of 296.37 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-N-butyl-2-ethyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 82455056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).