1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one

C11H18N4O3 — CID 104697353

IUPAC1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one
SMILESCC(C)C(C)NCCn1cc([N+](=O)[O-])cnc1=O
InChIInChI=1S/C11H18N4O3/c1-8(2)9(3)12-4-5-14-7-10(15(17)18)6-13-11(14)16/h6-9,12H,4-5H2,1-3H3
InChIKeyGWLLVBLGTLORDO-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.79
Rot. Bonds6

About 1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one

1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one (PubChem CID 104697353) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one
PubChem CID104697353
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one
SMILESCC(C)C(C)NCCn1cc([N+](=O)[O-])cnc1=O
InChIInChI=1S/C11H18N4O3/c1-8(2)9(3)12-4-5-14-7-10(15(17)18)6-13-11(14)16/h6-9,12H,4-5H2,1-3H3
InChIKeyGWLLVBLGTLORDO-UHFFFAOYSA-N
XLogP0.79
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one
CID 113442584
1-[2-(methylamino)ethyl]-5-nitropyrimidin-2-one
CID 83831471
1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697357
1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one
CID 104697363
1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697360
1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one
CID 104697257
1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one
CID 104697409
1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one
CID 104697236
1-[2-(2-fluoroanilino)ethyl]-5-nitropyrimidin-2-one
CID 104697317
1-[2-(5-nitro-2-oxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide
CID 104697400
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one
CID 103073017
4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid
CID 104697095

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one?
The IUPAC name of 1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one (CID 104697353) is 1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one.
What is the SMILES notation for 1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one?
The canonical SMILES for 1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one is CC(C)C(C)NCCn1cc([N+](=O)[O-])cnc1=O.
What is the InChIKey of 1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one?
The InChIKey is GWLLVBLGTLORDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-8(2)9(3)12-4-5-14-7-10(15(17)18)6-13-11(14)16/h6-9,12H,4-5H2,1-3H3.
What are the key properties of 1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one?
1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one has a molecular weight of 254.29 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one is sourced from PubChem (CID 104697353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).