5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione

C13H13N3O4 — CID 63811604

IUPAC5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4/c17-12-11(16(19)20)9-15(13(18)14-12)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,14,17,18)
InChIKeyDYULIVGXPKLECU-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.08
Rot. Bonds5

About 5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione

5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione (PubChem CID 63811604) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione
PubChem CID63811604
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4/c17-12-11(16(19)20)9-15(13(18)14-12)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,14,17,18)
InChIKeyDYULIVGXPKLECU-UHFFFAOYSA-N
XLogP1.08
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.08
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-nitro-1-(5-oxohexyl)pyrimidine-2,4-dione
CID 63800475
1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63811437
methyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate
CID 63799397
1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione
CID 55238448
1-[2-(methylamino)ethyl]-5-nitropyrimidine-2,4-dione
CID 63799081
2-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 63811773
1-[(3-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810003
1-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810824
5-nitro-1-(2-piperidin-1-ylethyl)pyrimidine-2,4-dione
CID 63810983
1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
CID 63801169
1-(3-methoxy-3-methylbutyl)-5-nitropyrimidine-2,4-dione
CID 103037337
2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate
CID 7175713

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione?
The IUPAC name of 5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione (CID 63811604) is 5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione?
The InChIKey is DYULIVGXPKLECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c17-12-11(16(19)20)9-15(13(18)14-12)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,14,17,18).
What are the key properties of 5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione?
5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione has a molecular weight of 275.26 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 63811604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).