hexadecyl N-[1-(3,4-dimethyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate

C27H46FN3O4 — CID 91075084

IUPAChexadecyl N-[1-(3,4-dimethyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCCCCCCCCCCCCOC(=O)Nc1nc(=O)n(C2OCC(C)C2C)cc1F
InChIInChI=1S/C27H46FN3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34-27(33)30-24-23(28)19-31(26(32)29-24)25-22(3)21(2)20-35-25/h19,21-22,25H,4-18,20H2,1-3H3,(H,29,30,32,33)
InChIKeyHDROUNMQOJHXEO-UHFFFAOYSA-N
MW495.68 g/mol
LogP7.21
Rot. Bonds17

About hexadecyl N-[1-(3,4-dimethyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate

hexadecyl N-[1-(3,4-dimethyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate (PubChem CID 91075084) has the molecular formula C27H46FN3O4 and a molecular weight of 495.68 g/mol. Its IUPAC name is hexadecyl N-[1-(3,4-dimethyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namehexadecyl N-[1-(3,4-dimethyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
PubChem CID91075084
Molecular FormulaC27H46FN3O4
Molecular Weight495.68 g/mol
Exact Mass495.35
IUPAC Namehexadecyl N-[1-(3,4-dimethyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCCCCCCCCCCCCOC(=O)Nc1nc(=O)n(C2OCC(C)C2C)cc1F
InChIInChI=1S/C27H46FN3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34-27(33)30-24-23(28)19-31(26(32)29-24)25-22(3)21(2)20-35-25/h19,21-22,25H,4-18,20H2,1-3H3,(H,29,30,32,33)
InChIKeyHDROUNMQOJHXEO-UHFFFAOYSA-N
XLogP7.21
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.68
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 hexadecyl N-[1-(3,4-dimethyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of hexadecyl N-[1-(3,4-dimethyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate (CID 91075084) is hexadecyl N-[1-(3,4-dimethyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for hexadecyl N-[1-(3,4-dimethyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for hexadecyl N-[1-(3,4-dimethyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate is CCCCCCCCCCCCCCCCOC(=O)Nc1nc(=O)n(C2OCC(C)C2C)cc1F.
What is the InChIKey of hexadecyl N-[1-(3,4-dimethyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is HDROUNMQOJHXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46FN3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34-27(33)30-24-23(28)19-31(26(32)29-24)25-22(3)21(2)20-35-25/h19,21-22,25H,4-18,20H2,1-3H3,(H,29,30,32,33).
What are the key properties of hexadecyl N-[1-(3,4-dimethyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
hexadecyl N-[1-(3,4-dimethyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 495.68 g/mol, XLogP of 7.21, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl N-[1-(3,4-dimethyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 91075084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).