5-fluoro-2,4-dioxo-N-[1-(1,3-thiazol-2-ylcarbamoylamino)hexyl]pyrimidine-1-carboxamide

C15H19FN6O4S — CID 88642309

IUPAC5-fluoro-2,4-dioxo-N-[1-(1,3-thiazol-2-ylcarbamoylamino)hexyl]pyrimidine-1-carboxamide
SMILESCCCCCC(NC(=O)Nc1nccs1)NC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C15H19FN6O4S/c1-2-3-4-5-10(18-12(24)21-13-17-6-7-27-13)19-14(25)22-8-9(16)11(23)20-15(22)26/h6-8,10H,2-5H2,1H3,(H,19,25)(H,20,23,26)(H2,17,18,21,24)
InChIKeyIMKSRPLCBPVOJF-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.42
Rot. Bonds7

About 5-fluoro-2,4-dioxo-N-[1-(1,3-thiazol-2-ylcarbamoylamino)hexyl]pyrimidine-1-carboxamide

5-fluoro-2,4-dioxo-N-[1-(1,3-thiazol-2-ylcarbamoylamino)hexyl]pyrimidine-1-carboxamide (PubChem CID 88642309) has the molecular formula C15H19FN6O4S and a molecular weight of 398.42 g/mol. Its IUPAC name is 5-fluoro-2,4-dioxo-N-[1-(1,3-thiazol-2-ylcarbamoylamino)hexyl]pyrimidine-1-carboxamide.

Molecular Properties

Compound Name5-fluoro-2,4-dioxo-N-[1-(1,3-thiazol-2-ylcarbamoylamino)hexyl]pyrimidine-1-carboxamide
PubChem CID88642309
Molecular FormulaC15H19FN6O4S
Molecular Weight398.42 g/mol
Exact Mass398.12
IUPAC Name5-fluoro-2,4-dioxo-N-[1-(1,3-thiazol-2-ylcarbamoylamino)hexyl]pyrimidine-1-carboxamide
SMILESCCCCCC(NC(=O)Nc1nccs1)NC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C15H19FN6O4S/c1-2-3-4-5-10(18-12(24)21-13-17-6-7-27-13)19-14(25)22-8-9(16)11(23)20-15(22)26/h6-8,10H,2-5H2,1H3,(H,19,25)(H,20,23,26)(H2,17,18,21,24)
InChIKeyIMKSRPLCBPVOJF-UHFFFAOYSA-N
XLogP1.42
TPSA137.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,4-dioxo-N-[1-(1,3-thiazol-2-ylcarbamoylamino)hexyl]pyrimidine-1-carboxamide?
The IUPAC name of 5-fluoro-2,4-dioxo-N-[1-(1,3-thiazol-2-ylcarbamoylamino)hexyl]pyrimidine-1-carboxamide (CID 88642309) is 5-fluoro-2,4-dioxo-N-[1-(1,3-thiazol-2-ylcarbamoylamino)hexyl]pyrimidine-1-carboxamide.
What is the SMILES notation for 5-fluoro-2,4-dioxo-N-[1-(1,3-thiazol-2-ylcarbamoylamino)hexyl]pyrimidine-1-carboxamide?
The canonical SMILES for 5-fluoro-2,4-dioxo-N-[1-(1,3-thiazol-2-ylcarbamoylamino)hexyl]pyrimidine-1-carboxamide is CCCCCC(NC(=O)Nc1nccs1)NC(=O)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 5-fluoro-2,4-dioxo-N-[1-(1,3-thiazol-2-ylcarbamoylamino)hexyl]pyrimidine-1-carboxamide?
The InChIKey is IMKSRPLCBPVOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN6O4S/c1-2-3-4-5-10(18-12(24)21-13-17-6-7-27-13)19-14(25)22-8-9(16)11(23)20-15(22)26/h6-8,10H,2-5H2,1H3,(H,19,25)(H,20,23,26)(H2,17,18,21,24).
What are the key properties of 5-fluoro-2,4-dioxo-N-[1-(1,3-thiazol-2-ylcarbamoylamino)hexyl]pyrimidine-1-carboxamide?
5-fluoro-2,4-dioxo-N-[1-(1,3-thiazol-2-ylcarbamoylamino)hexyl]pyrimidine-1-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 1.42, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,4-dioxo-N-[1-(1,3-thiazol-2-ylcarbamoylamino)hexyl]pyrimidine-1-carboxamide is sourced from PubChem (CID 88642309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).