2-ethyl-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine

C12H18N4O3 — CID 82454936

IUPAC2-ethyl-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine
SMILESC=CCNc1nc(CC)nc(OCCC)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-4-7-13-11-10(16(17)18)12(19-8-5-2)15-9(6-3)14-11/h4H,1,5-8H2,2-3H3,(H,13,14,15)
InChIKeyIMZQISUUQYBBAR-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.33
Rot. Bonds8

About 2-ethyl-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine

2-ethyl-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine (PubChem CID 82454936) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-ethyl-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine.

Molecular Properties

Compound Name2-ethyl-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine
PubChem CID82454936
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name2-ethyl-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine
SMILESC=CCNc1nc(CC)nc(OCCC)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-4-7-13-11-10(16(17)18)12(19-8-5-2)15-9(6-3)14-11/h4H,1,5-8H2,2-3H3,(H,13,14,15)
InChIKeyIMZQISUUQYBBAR-UHFFFAOYSA-N
XLogP2.33
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-(2-methylpropyl)-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine
CID 82458177
N-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine
CID 82454935
6-butoxy-N-butyl-2-ethyl-5-nitropyrimidin-4-amine
CID 82455056
6-butoxy-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine
CID 82455060
N-cyclohexyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine
CID 82454945
2-ethyl-6-(2-methoxyethoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 82455103
2-(methoxymethyl)-5-nitro-N-propan-2-yl-6-propoxypyrimidin-4-amine
CID 82457049
6-ethoxy-N-hexyl-5-nitro-2-propylpyrimidin-4-amine
CID 82454885
6-chloro-2-(2-methylpropyl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 82459135
2-cyclohexyl-N-ethyl-5-nitro-6-propoxypyrimidin-4-amine
CID 82458455
6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 23486666
5-nitro-6-propoxy-N-propylpyrimidin-4-amine
CID 80866918

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine?
The IUPAC name of 2-ethyl-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine (CID 82454936) is 2-ethyl-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine.
What is the SMILES notation for 2-ethyl-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine?
The canonical SMILES for 2-ethyl-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine is C=CCNc1nc(CC)nc(OCCC)c1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine?
The InChIKey is IMZQISUUQYBBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-4-7-13-11-10(16(17)18)12(19-8-5-2)15-9(6-3)14-11/h4H,1,5-8H2,2-3H3,(H,13,14,15).
What are the key properties of 2-ethyl-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine?
2-ethyl-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine has a molecular weight of 266.30 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine is sourced from PubChem (CID 82454936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).