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

C7H10N4O3 — CID 136668766

IUPACN-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)nitramide
SMILESCC(C)c1cc(=O)[nH]c(N[N+](=O)[O-])n1
InChIInChI=1S/C7H10N4O3/c1-4(2)5-3-6(12)9-7(8-5)10-11(13)14/h3-4H,1-2H3,(H2,8,9,10,12)
InChIKeyBPJBAXORQXFPOT-UHFFFAOYSA-N
MW198.18 g/mol
LogP0.50
Rot. Bonds3

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

N-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)nitramide (PubChem CID 136668766) has the molecular formula C7H10N4O3 and a molecular weight of 198.18 g/mol. Its IUPAC name is N-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)nitramide.

Molecular Properties

Compound NameN-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)nitramide
PubChem CID136668766
Molecular FormulaC7H10N4O3
Molecular Weight198.18 g/mol
Exact Mass198.08
IUPAC NameN-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)nitramide
SMILESCC(C)c1cc(=O)[nH]c(N[N+](=O)[O-])n1
InChIInChI=1S/C7H10N4O3/c1-4(2)5-3-6(12)9-7(8-5)10-11(13)14/h3-4H,1-2H3,(H2,8,9,10,12)
InChIKeyBPJBAXORQXFPOT-UHFFFAOYSA-N
XLogP0.50
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 50.50
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-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)nitramide?
The IUPAC name of N-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)nitramide (CID 136668766) is N-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)nitramide.
What is the SMILES notation for N-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)nitramide?
The canonical SMILES for N-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)nitramide is CC(C)c1cc(=O)[nH]c(N[N+](=O)[O-])n1.
What is the InChIKey of N-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)nitramide?
The InChIKey is BPJBAXORQXFPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O3/c1-4(2)5-3-6(12)9-7(8-5)10-11(13)14/h3-4H,1-2H3,(H2,8,9,10,12).
What are the key properties of N-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)nitramide?
N-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)nitramide has a molecular weight of 198.18 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)nitramide is sourced from PubChem (CID 136668766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).