N-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)nitramide

C8H12N4O3 — CID 136690815

IUPACN-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)nitramide
SMILESCC(C)(C)c1cc(=O)[nH]c(N[N+](=O)[O-])n1
InChIInChI=1S/C8H12N4O3/c1-8(2,3)5-4-6(13)10-7(9-5)11-12(14)15/h4H,1-3H3,(H2,9,10,11,13)
InChIKeyUPMCUOYXBSEURO-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.67
Rot. Bonds2

About N-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)nitramide

N-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)nitramide (PubChem CID 136690815) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is N-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)nitramide.

Molecular Properties

Compound NameN-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)nitramide
PubChem CID136690815
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC NameN-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)nitramide
SMILESCC(C)(C)c1cc(=O)[nH]c(N[N+](=O)[O-])n1
InChIInChI=1S/C8H12N4O3/c1-8(2,3)5-4-6(13)10-7(9-5)11-12(14)15/h4H,1-3H3,(H2,9,10,11,13)
InChIKeyUPMCUOYXBSEURO-UHFFFAOYSA-N
XLogP0.67
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 N-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)nitramide?
The IUPAC name of N-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)nitramide (CID 136690815) is N-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)nitramide.
What is the SMILES notation for N-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)nitramide?
The canonical SMILES for N-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)nitramide is CC(C)(C)c1cc(=O)[nH]c(N[N+](=O)[O-])n1.
What is the InChIKey of N-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)nitramide?
The InChIKey is UPMCUOYXBSEURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-8(2,3)5-4-6(13)10-7(9-5)11-12(14)15/h4H,1-3H3,(H2,9,10,11,13).
What are the key properties of N-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)nitramide?
N-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)nitramide has a molecular weight of 212.21 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)nitramide is sourced from PubChem (CID 136690815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).