N-octyl-2,4-dioxopyrimidine-1-carboxamide

C13H21N3O3 — CID 71655117

IUPACN-octyl-2,4-dioxopyrimidine-1-carboxamide
SMILESCCCCCCCCNC(=O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H21N3O3/c1-2-3-4-5-6-7-9-14-12(18)16-10-8-11(17)15-13(16)19/h8,10H,2-7,9H2,1H3,(H,14,18)(H,15,17,19)
InChIKeyAPIANRWBTKJTPG-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.45
Rot. Bonds7

About N-octyl-2,4-dioxopyrimidine-1-carboxamide

N-octyl-2,4-dioxopyrimidine-1-carboxamide (PubChem CID 71655117) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is N-octyl-2,4-dioxopyrimidine-1-carboxamide.

Molecular Properties

Compound NameN-octyl-2,4-dioxopyrimidine-1-carboxamide
PubChem CID71655117
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC NameN-octyl-2,4-dioxopyrimidine-1-carboxamide
SMILESCCCCCCCCNC(=O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H21N3O3/c1-2-3-4-5-6-7-9-14-12(18)16-10-8-11(17)15-13(16)19/h8,10H,2-7,9H2,1H3,(H,14,18)(H,15,17,19)
InChIKeyAPIANRWBTKJTPG-UHFFFAOYSA-N
XLogP1.45
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-octyl-2,4-dioxopyrimidine-1-carboxamide?
The IUPAC name of N-octyl-2,4-dioxopyrimidine-1-carboxamide (CID 71655117) is N-octyl-2,4-dioxopyrimidine-1-carboxamide.
What is the SMILES notation for N-octyl-2,4-dioxopyrimidine-1-carboxamide?
The canonical SMILES for N-octyl-2,4-dioxopyrimidine-1-carboxamide is CCCCCCCCNC(=O)n1ccc(=O)[nH]c1=O.
What is the InChIKey of N-octyl-2,4-dioxopyrimidine-1-carboxamide?
The InChIKey is APIANRWBTKJTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-2-3-4-5-6-7-9-14-12(18)16-10-8-11(17)15-13(16)19/h8,10H,2-7,9H2,1H3,(H,14,18)(H,15,17,19).
What are the key properties of N-octyl-2,4-dioxopyrimidine-1-carboxamide?
N-octyl-2,4-dioxopyrimidine-1-carboxamide has a molecular weight of 267.33 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-2,4-dioxopyrimidine-1-carboxamide is sourced from PubChem (CID 71655117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).