N-octyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide

C14H20F3N3O3 — CID 71655118

IUPACN-octyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide
SMILESCCCCCCCCNC(=O)n1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C14H20F3N3O3/c1-2-3-4-5-6-7-8-18-12(22)20-9-10(14(15,16)17)11(21)19-13(20)23/h9H,2-8H2,1H3,(H,18,22)(H,19,21,23)
InChIKeyWHQYZSQAVZUYNA-UHFFFAOYSA-N
MW335.33 g/mol
LogP2.47
Rot. Bonds7

About N-octyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide

N-octyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide (PubChem CID 71655118) has the molecular formula C14H20F3N3O3 and a molecular weight of 335.33 g/mol. Its IUPAC name is N-octyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide.

Molecular Properties

Compound NameN-octyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide
PubChem CID71655118
Molecular FormulaC14H20F3N3O3
Molecular Weight335.33 g/mol
Exact Mass335.15
IUPAC NameN-octyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide
SMILESCCCCCCCCNC(=O)n1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C14H20F3N3O3/c1-2-3-4-5-6-7-8-18-12(22)20-9-10(14(15,16)17)11(21)19-13(20)23/h9H,2-8H2,1H3,(H,18,22)(H,19,21,23)
InChIKeyWHQYZSQAVZUYNA-UHFFFAOYSA-N
XLogP2.47
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-octyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Carmofur
CID 2577
1(2H)-Pyrimidinecarboxamide, 5-fluoro-3,4-dihydro-N-octyl-2,4-dioxo-
CID 116543
5-fluoro-N-hexyl-3-methyl-2,4-dioxopyrimidine-1-carboxamide
CID 71654966
3-ethyl-5-fluoro-N-hexyl-2,4-dioxopyrimidine-1-carboxamide
CID 71654968
3-(cyclopropylmethyl)-5-fluoro-N-hexyl-2,4-dioxopyrimidine-1-carboxamide
CID 71654969
5-fluoro-N-hexyl-3-(2-methylpropanoyl)-2,4-dioxopyrimidine-1-carboxamide
CID 71655039
Methyl 5-fluoro-3-(octylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate
CID 71655120
5-trifluoromethyl-N-hexyl-2,4-dioxo-pyrimidine-1-carboxamide
CID 71720653
5-ethyl-N-hexyl-2,4-dioxopyrimidine-1-carboxamide
CID 71654884
N-octyl-2,4-dioxopyrimidine-1-carboxamide
CID 71655117
N-nonyl-2,4-dioxopyrimidine-1-carboxamide
CID 71655119
N-hexyl-5-methyl-2,4-dioxo-pyrimidine-1-carboxamide
CID 71716387

Frequently Asked Questions

What is the IUPAC name of N-octyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide?
The IUPAC name of N-octyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide (CID 71655118) is N-octyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide.
What is the SMILES notation for N-octyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide?
The canonical SMILES for N-octyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide is CCCCCCCCNC(=O)n1cc(C(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of N-octyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide?
The InChIKey is WHQYZSQAVZUYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O3/c1-2-3-4-5-6-7-8-18-12(22)20-9-10(14(15,16)17)11(21)19-13(20)23/h9H,2-8H2,1H3,(H,18,22)(H,19,21,23).
What are the key properties of N-octyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide?
N-octyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide has a molecular weight of 335.33 g/mol, XLogP of 2.47, 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-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide is sourced from PubChem (CID 71655118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).