N-hexyl-3-methyl-2,4-dioxopyrimidine-1-carboxamide

C12H19N3O3 — CID 71654967

IUPACN-hexyl-3-methyl-2,4-dioxopyrimidine-1-carboxamide
SMILESCCCCCCNC(=O)n1ccc(=O)n(C)c1=O
InChIInChI=1S/C12H19N3O3/c1-3-4-5-6-8-13-11(17)15-9-7-10(16)14(2)12(15)18/h7,9H,3-6,8H2,1-2H3,(H,13,17)
InChIKeyZKUUTUUOFDGQTD-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.69
Rot. Bonds5

About N-hexyl-3-methyl-2,4-dioxopyrimidine-1-carboxamide

N-hexyl-3-methyl-2,4-dioxopyrimidine-1-carboxamide (PubChem CID 71654967) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is N-hexyl-3-methyl-2,4-dioxopyrimidine-1-carboxamide.

Molecular Properties

Compound NameN-hexyl-3-methyl-2,4-dioxopyrimidine-1-carboxamide
PubChem CID71654967
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC NameN-hexyl-3-methyl-2,4-dioxopyrimidine-1-carboxamide
SMILESCCCCCCNC(=O)n1ccc(=O)n(C)c1=O
InChIInChI=1S/C12H19N3O3/c1-3-4-5-6-8-13-11(17)15-9-7-10(16)14(2)12(15)18/h7,9H,3-6,8H2,1-2H3,(H,13,17)
InChIKeyZKUUTUUOFDGQTD-UHFFFAOYSA-N
XLogP0.69
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hexyl-3-methyl-2,4-dioxopyrimidine-1-carboxamide?
The IUPAC name of N-hexyl-3-methyl-2,4-dioxopyrimidine-1-carboxamide (CID 71654967) is N-hexyl-3-methyl-2,4-dioxopyrimidine-1-carboxamide.
What is the SMILES notation for N-hexyl-3-methyl-2,4-dioxopyrimidine-1-carboxamide?
The canonical SMILES for N-hexyl-3-methyl-2,4-dioxopyrimidine-1-carboxamide is CCCCCCNC(=O)n1ccc(=O)n(C)c1=O.
What is the InChIKey of N-hexyl-3-methyl-2,4-dioxopyrimidine-1-carboxamide?
The InChIKey is ZKUUTUUOFDGQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-4-5-6-8-13-11(17)15-9-7-10(16)14(2)12(15)18/h7,9H,3-6,8H2,1-2H3,(H,13,17).
What are the key properties of N-hexyl-3-methyl-2,4-dioxopyrimidine-1-carboxamide?
N-hexyl-3-methyl-2,4-dioxopyrimidine-1-carboxamide has a molecular weight of 253.30 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-3-methyl-2,4-dioxopyrimidine-1-carboxamide is sourced from PubChem (CID 71654967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).