2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl carbamate

C7H8ClFN4O2 — CID 83203927

IUPAC2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl carbamate
SMILESNC(=O)OCCNc1nc(Cl)ncc1F
InChIInChI=1S/C7H8ClFN4O2/c8-6-12-3-4(9)5(13-6)11-1-2-15-7(10)14/h3H,1-2H2,(H2,10,14)(H,11,12,13)
InChIKeyLKXJIPJYLMJBPY-UHFFFAOYSA-N
MW234.62 g/mol
LogP0.78
Rot. Bonds4

About 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl carbamate

2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl carbamate (PubChem CID 83203927) has the molecular formula C7H8ClFN4O2 and a molecular weight of 234.62 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl carbamate.

Molecular Properties

Compound Name2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl carbamate
PubChem CID83203927
Molecular FormulaC7H8ClFN4O2
Molecular Weight234.62 g/mol
Exact Mass234.03
IUPAC Name2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl carbamate
SMILESNC(=O)OCCNc1nc(Cl)ncc1F
InChIInChI=1S/C7H8ClFN4O2/c8-6-12-3-4(9)5(13-6)11-1-2-15-7(10)14/h3H,1-2H2,(H2,10,14)(H,11,12,13)
InChIKeyLKXJIPJYLMJBPY-UHFFFAOYSA-N
XLogP0.78
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.62
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl carbamate?
The IUPAC name of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl carbamate (CID 83203927) is 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl carbamate.
What is the SMILES notation for 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl carbamate?
The canonical SMILES for 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl carbamate is NC(=O)OCCNc1nc(Cl)ncc1F.
What is the InChIKey of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl carbamate?
The InChIKey is LKXJIPJYLMJBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClFN4O2/c8-6-12-3-4(9)5(13-6)11-1-2-15-7(10)14/h3H,1-2H2,(H2,10,14)(H,11,12,13).
What are the key properties of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl carbamate?
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl carbamate has a molecular weight of 234.62 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl carbamate is sourced from PubChem (CID 83203927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).