2-ethyl-5-nitro-N-propan-2-yl-6-prop-2-enylsulfanylpyrimidin-4-amine

C12H18N4O2S — CID 21445102

IUPAC2-ethyl-5-nitro-N-propan-2-yl-6-prop-2-enylsulfanylpyrimidin-4-amine
SMILESC=CCSc1nc(CC)nc(NC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O2S/c1-5-7-19-12-10(16(17)18)11(13-8(3)4)14-9(6-2)15-12/h5,8H,1,6-7H2,2-4H3,(H,13,14,15)
InChIKeyIMBZBLKXLPGDOB-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.05
Rot. Bonds7

About 2-ethyl-5-nitro-N-propan-2-yl-6-prop-2-enylsulfanylpyrimidin-4-amine

2-ethyl-5-nitro-N-propan-2-yl-6-prop-2-enylsulfanylpyrimidin-4-amine (PubChem CID 21445102) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-ethyl-5-nitro-N-propan-2-yl-6-prop-2-enylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name2-ethyl-5-nitro-N-propan-2-yl-6-prop-2-enylsulfanylpyrimidin-4-amine
PubChem CID21445102
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name2-ethyl-5-nitro-N-propan-2-yl-6-prop-2-enylsulfanylpyrimidin-4-amine
SMILESC=CCSc1nc(CC)nc(NC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O2S/c1-5-7-19-12-10(16(17)18)11(13-8(3)4)14-9(6-2)15-12/h5,8H,1,6-7H2,2-4H3,(H,13,14,15)
InChIKeyIMBZBLKXLPGDOB-UHFFFAOYSA-N
XLogP3.05
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-nitro-N-propan-2-yl-6-prop-2-enylsulfanylpyrimidin-4-amine?
The IUPAC name of 2-ethyl-5-nitro-N-propan-2-yl-6-prop-2-enylsulfanylpyrimidin-4-amine (CID 21445102) is 2-ethyl-5-nitro-N-propan-2-yl-6-prop-2-enylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 2-ethyl-5-nitro-N-propan-2-yl-6-prop-2-enylsulfanylpyrimidin-4-amine?
The canonical SMILES for 2-ethyl-5-nitro-N-propan-2-yl-6-prop-2-enylsulfanylpyrimidin-4-amine is C=CCSc1nc(CC)nc(NC(C)C)c1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-5-nitro-N-propan-2-yl-6-prop-2-enylsulfanylpyrimidin-4-amine?
The InChIKey is IMBZBLKXLPGDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-5-7-19-12-10(16(17)18)11(13-8(3)4)14-9(6-2)15-12/h5,8H,1,6-7H2,2-4H3,(H,13,14,15).
What are the key properties of 2-ethyl-5-nitro-N-propan-2-yl-6-prop-2-enylsulfanylpyrimidin-4-amine?
2-ethyl-5-nitro-N-propan-2-yl-6-prop-2-enylsulfanylpyrimidin-4-amine has a molecular weight of 282.37 g/mol, XLogP of 3.05, 7 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-propan-2-yl-6-prop-2-enylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 21445102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).