N-(1-benzyl-2-oxopyrimidin-4-yl)nitramide

C11H10N4O3 — CID 164606653

IUPACN-(1-benzyl-2-oxopyrimidin-4-yl)nitramide
SMILESO=c1nc(N[N+](=O)[O-])ccn1Cc1ccccc1
InChIInChI=1S/C11H10N4O3/c16-11-12-10(13-15(17)18)6-7-14(11)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13,16)
InChIKeyAYMHESKLXDLPJX-UHFFFAOYSA-N
MW246.23 g/mol
LogP0.90
Rot. Bonds4

About N-(1-benzyl-2-oxopyrimidin-4-yl)nitramide

N-(1-benzyl-2-oxopyrimidin-4-yl)nitramide (PubChem CID 164606653) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is N-(1-benzyl-2-oxopyrimidin-4-yl)nitramide.

Molecular Properties

Compound NameN-(1-benzyl-2-oxopyrimidin-4-yl)nitramide
PubChem CID164606653
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC NameN-(1-benzyl-2-oxopyrimidin-4-yl)nitramide
SMILESO=c1nc(N[N+](=O)[O-])ccn1Cc1ccccc1
InChIInChI=1S/C11H10N4O3/c16-11-12-10(13-15(17)18)6-7-14(11)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13,16)
InChIKeyAYMHESKLXDLPJX-UHFFFAOYSA-N
XLogP0.90
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-benzyl-2-oxopyrimidin-4-yl)nitramide?
The IUPAC name of N-(1-benzyl-2-oxopyrimidin-4-yl)nitramide (CID 164606653) is N-(1-benzyl-2-oxopyrimidin-4-yl)nitramide.
What is the SMILES notation for N-(1-benzyl-2-oxopyrimidin-4-yl)nitramide?
The canonical SMILES for N-(1-benzyl-2-oxopyrimidin-4-yl)nitramide is O=c1nc(N[N+](=O)[O-])ccn1Cc1ccccc1.
What is the InChIKey of N-(1-benzyl-2-oxopyrimidin-4-yl)nitramide?
The InChIKey is AYMHESKLXDLPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c16-11-12-10(13-15(17)18)6-7-14(11)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13,16).
What are the key properties of N-(1-benzyl-2-oxopyrimidin-4-yl)nitramide?
N-(1-benzyl-2-oxopyrimidin-4-yl)nitramide has a molecular weight of 246.23 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-2-oxopyrimidin-4-yl)nitramide is sourced from PubChem (CID 164606653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).