5-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1H-pyrimidin-6-one

C13H21N5O3 — CID 135585560

IUPAC5-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
SMILESCC1(C)CC(Nc2nc[nH]c(=O)c2[N+](=O)[O-])CC(C)(C)N1
InChIInChI=1S/C13H21N5O3/c1-12(2)5-8(6-13(3,4)17-12)16-10-9(18(20)21)11(19)15-7-14-10/h7-8,17H,5-6H2,1-4H3,(H2,14,15,16,19)
InChIKeyHQDCFFGPCXJHQH-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.40
Rot. Bonds3

About 5-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1H-pyrimidin-6-one

5-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1H-pyrimidin-6-one (PubChem CID 135585560) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
PubChem CID135585560
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name5-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
SMILESCC1(C)CC(Nc2nc[nH]c(=O)c2[N+](=O)[O-])CC(C)(C)N1
InChIInChI=1S/C13H21N5O3/c1-12(2)5-8(6-13(3,4)17-12)16-10-9(18(20)21)11(19)15-7-14-10/h7-8,17H,5-6H2,1-4H3,(H2,14,15,16,19)
InChIKeyHQDCFFGPCXJHQH-UHFFFAOYSA-N
XLogP1.40
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.40
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1H-pyrimidin-6-one (CID 135585560) is 5-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1H-pyrimidin-6-one is CC1(C)CC(Nc2nc[nH]c(=O)c2[N+](=O)[O-])CC(C)(C)N1.
What is the InChIKey of 5-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is HQDCFFGPCXJHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-12(2)5-8(6-13(3,4)17-12)16-10-9(18(20)21)11(19)15-7-14-10/h7-8,17H,5-6H2,1-4H3,(H2,14,15,16,19).
What are the key properties of 5-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1H-pyrimidin-6-one?
5-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 295.34 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135585560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).