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

C12H16F3N3O3 — CID 71720653

IUPACN-hexyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide
SMILESCCCCCCNC(=O)n1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C12H16F3N3O3/c1-2-3-4-5-6-16-10(20)18-7-8(12(13,14)15)9(19)17-11(18)21/h7H,2-6H2,1H3,(H,16,20)(H,17,19,21)
InChIKeyLLRJQFMAXXADBL-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.69
Rot. Bonds5

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

N-hexyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide (PubChem CID 71720653) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is N-hexyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide.

Molecular Properties

Compound NameN-hexyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide
PubChem CID71720653
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC NameN-hexyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide
SMILESCCCCCCNC(=O)n1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C12H16F3N3O3/c1-2-3-4-5-6-16-10(20)18-7-8(12(13,14)15)9(19)17-11(18)21/h7H,2-6H2,1H3,(H,16,20)(H,17,19,21)
InChIKeyLLRJQFMAXXADBL-UHFFFAOYSA-N
XLogP1.69
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.69
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-hexyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide?
The IUPAC name of N-hexyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide (CID 71720653) is N-hexyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide.
What is the SMILES notation for N-hexyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide?
The canonical SMILES for N-hexyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide is CCCCCCNC(=O)n1cc(C(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of N-hexyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide?
The InChIKey is LLRJQFMAXXADBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-2-3-4-5-6-16-10(20)18-7-8(12(13,14)15)9(19)17-11(18)21/h7H,2-6H2,1H3,(H,16,20)(H,17,19,21).
What are the key properties of N-hexyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide?
N-hexyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide has a molecular weight of 307.27 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide is sourced from PubChem (CID 71720653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).