butyl N-chloro-N-(5-fluoropyrimidin-4-yl)carbamate

C9H11ClFN3O2 — CID 87417505

IUPACbutyl N-chloro-N-(5-fluoropyrimidin-4-yl)carbamate
SMILESCCCCOC(=O)N(Cl)c1ncncc1F
InChIInChI=1S/C9H11ClFN3O2/c1-2-3-4-16-9(15)14(10)8-7(11)5-12-6-13-8/h5-6H,2-4H2,1H3
InChIKeyUJNBBBGRBUJLCJ-UHFFFAOYSA-N
MW247.66 g/mol
LogP2.51
Rot. Bonds4

About butyl N-chloro-N-(5-fluoropyrimidin-4-yl)carbamate

butyl N-chloro-N-(5-fluoropyrimidin-4-yl)carbamate (PubChem CID 87417505) has the molecular formula C9H11ClFN3O2 and a molecular weight of 247.66 g/mol. Its IUPAC name is butyl N-chloro-N-(5-fluoropyrimidin-4-yl)carbamate.

Molecular Properties

Compound Namebutyl N-chloro-N-(5-fluoropyrimidin-4-yl)carbamate
PubChem CID87417505
Molecular FormulaC9H11ClFN3O2
Molecular Weight247.66 g/mol
Exact Mass247.05
IUPAC Namebutyl N-chloro-N-(5-fluoropyrimidin-4-yl)carbamate
SMILESCCCCOC(=O)N(Cl)c1ncncc1F
InChIInChI=1S/C9H11ClFN3O2/c1-2-3-4-16-9(15)14(10)8-7(11)5-12-6-13-8/h5-6H,2-4H2,1H3
InChIKeyUJNBBBGRBUJLCJ-UHFFFAOYSA-N
XLogP2.51
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.66
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-chloro-N-(5-fluoropyrimidin-4-yl)carbamate?
The IUPAC name of butyl N-chloro-N-(5-fluoropyrimidin-4-yl)carbamate (CID 87417505) is butyl N-chloro-N-(5-fluoropyrimidin-4-yl)carbamate.
What is the SMILES notation for butyl N-chloro-N-(5-fluoropyrimidin-4-yl)carbamate?
The canonical SMILES for butyl N-chloro-N-(5-fluoropyrimidin-4-yl)carbamate is CCCCOC(=O)N(Cl)c1ncncc1F.
What is the InChIKey of butyl N-chloro-N-(5-fluoropyrimidin-4-yl)carbamate?
The InChIKey is UJNBBBGRBUJLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFN3O2/c1-2-3-4-16-9(15)14(10)8-7(11)5-12-6-13-8/h5-6H,2-4H2,1H3.
What are the key properties of butyl N-chloro-N-(5-fluoropyrimidin-4-yl)carbamate?
butyl N-chloro-N-(5-fluoropyrimidin-4-yl)carbamate has a molecular weight of 247.66 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-chloro-N-(5-fluoropyrimidin-4-yl)carbamate is sourced from PubChem (CID 87417505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).