4-(2-ethylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one

C11H16N4O3 — CID 135817345

IUPAC4-(2-ethylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one
SMILESCCC1CCCCN1c1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c1-2-8-5-3-4-6-14(8)10-9(15(17)18)11(16)13-7-12-10/h7-8H,2-6H2,1H3,(H,12,13,16)
InChIKeyWHENKYWUHJYKFZ-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.45
Rot. Bonds3

About 4-(2-ethylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one

4-(2-ethylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one (PubChem CID 135817345) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(2-ethylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-ethylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one
PubChem CID135817345
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name4-(2-ethylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one
SMILESCCC1CCCCN1c1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c1-2-8-5-3-4-6-14(8)10-9(15(17)18)11(16)13-7-12-10/h7-8H,2-6H2,1H3,(H,12,13,16)
InChIKeyWHENKYWUHJYKFZ-UHFFFAOYSA-N
XLogP1.45
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-4-(2-ethylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136970376
4-(2-ethylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidine
CID 23492227
6-(2-ethylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine
CID 80798120
6-(2-ethylpiperidin-1-yl)-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
CID 23492439
4-[2-(aminomethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136977760
6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 80793978
ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23492412
6-(2-ethylpiperidin-1-yl)-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 23492438
6-(2-ethylpiperidin-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23492456
2-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-1,1-diphenylhydrazine
CID 23492446
N-(2-chlorophenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492457
5-bromo-4-[2-(ethylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136989741

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-ethylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one (CID 135817345) is 4-(2-ethylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-ethylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-ethylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one is CCC1CCCCN1c1nc[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 4-(2-ethylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is WHENKYWUHJYKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-2-8-5-3-4-6-14(8)10-9(15(17)18)11(16)13-7-12-10/h7-8H,2-6H2,1H3,(H,12,13,16).
What are the key properties of 4-(2-ethylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one?
4-(2-ethylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 252.27 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135817345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).