N-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine

C13H22N4O3 — CID 82454935

IUPACN-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine
SMILESCCCCNc1nc(CC)nc(OCCC)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O3/c1-4-7-8-14-12-11(17(18)19)13(20-9-5-2)16-10(6-3)15-12/h4-9H2,1-3H3,(H,14,15,16)
InChIKeyGIMPEURCEKZYSZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.95
Rot. Bonds9

About N-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine

N-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine (PubChem CID 82454935) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine
PubChem CID82454935
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC NameN-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine
SMILESCCCCNc1nc(CC)nc(OCCC)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O3/c1-4-7-8-14-12-11(17(18)19)13(20-9-5-2)16-10(6-3)15-12/h4-9H2,1-3H3,(H,14,15,16)
InChIKeyGIMPEURCEKZYSZ-UHFFFAOYSA-N
XLogP2.95
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.95
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-N-butyl-2-ethyl-5-nitropyrimidin-4-amine
CID 82455056
6-butoxy-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine
CID 82455060
2-ethyl-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine
CID 82454936
6-ethoxy-N-hexyl-5-nitro-2-propylpyrimidin-4-amine
CID 82454885
N-cyclohexyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine
CID 82454945
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
6-butoxy-4-N-butyl-2-ethylpyrimidine-4,5-diamine
CID 82455756
2-(2-methylpropyl)-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine
CID 82458177
5-nitro-6-propoxy-N-propylpyrimidin-4-amine
CID 80866918
2-(methoxymethyl)-5-nitro-N-propan-2-yl-6-propoxypyrimidin-4-amine
CID 82457049
6-chloro-2-ethyl-5-nitro-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine
CID 82458946

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine?
The IUPAC name of N-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine (CID 82454935) is N-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine.
What is the SMILES notation for N-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine?
The canonical SMILES for N-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine is CCCCNc1nc(CC)nc(OCCC)c1[N+](=O)[O-].
What is the InChIKey of N-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine?
The InChIKey is GIMPEURCEKZYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-4-7-8-14-12-11(17(18)19)13(20-9-5-2)16-10(6-3)15-12/h4-9H2,1-3H3,(H,14,15,16).
What are the key properties of N-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine?
N-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine has a molecular weight of 282.34 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine is sourced from PubChem (CID 82454935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).