hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate

C12H18FN3O3 — CID 142440997

IUPAChexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate
SMILESCCCCCCOC(=O)Nc1nc(=O)n(C)cc1F
InChIInChI=1S/C12H18FN3O3/c1-3-4-5-6-7-19-12(18)15-10-9(13)8-16(2)11(17)14-10/h8H,3-7H2,1-2H3,(H,14,15,17,18)
InChIKeyVRSUPDYWZOWNPG-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.05
Rot. Bonds6

About hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate

hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate (PubChem CID 142440997) has the molecular formula C12H18FN3O3 and a molecular weight of 271.29 g/mol. Its IUPAC name is hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate.

Molecular Properties

Compound Namehexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate
PubChem CID142440997
Molecular FormulaC12H18FN3O3
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC Namehexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate
SMILESCCCCCCOC(=O)Nc1nc(=O)n(C)cc1F
InChIInChI=1S/C12H18FN3O3/c1-3-4-5-6-7-19-12(18)15-10-9(13)8-16(2)11(17)14-10/h8H,3-7H2,1-2H3,(H,14,15,17,18)
InChIKeyVRSUPDYWZOWNPG-UHFFFAOYSA-N
XLogP2.05
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.05
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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Related Compounds

Pentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 58138326
2-methylpropyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate
CID 58166431
4-Amino-5-fluoro-1-(octoxymethyl)pyrimidin-2-one
CID 58166459
Hexyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 69975716
pentyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate
CID 118391654
pentyl N-(1-ethyl-5-fluoro-2-oxopyrimidin-4-yl)carbamate
CID 170597258
pentyl N-[C-[(E)-1-fluoro-2-formamidoethenyl]-N-methylcarbonimidoyl]carbamate
CID 145504121
hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate;methyl acetate;2-methyl-1-propoxybutane
CID 142440996
pentyl N-[C-[(E)-1-fluoro-2-formamidoethenyl]-N-methylcarbonimidoyl]carbamate;propane
CID 145504120

Frequently Asked Questions

What is the IUPAC name of hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate?
The IUPAC name of hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate (CID 142440997) is hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate.
What is the SMILES notation for hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate?
The canonical SMILES for hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate is CCCCCCOC(=O)Nc1nc(=O)n(C)cc1F.
What is the InChIKey of hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate?
The InChIKey is VRSUPDYWZOWNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3/c1-3-4-5-6-7-19-12(18)15-10-9(13)8-16(2)11(17)14-10/h8H,3-7H2,1-2H3,(H,14,15,17,18).
What are the key properties of hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate?
hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate has a molecular weight of 271.29 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate is sourced from PubChem (CID 142440997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).