2-chloro-N-(2,2-dimethoxyethyl)-5-fluoropyrimidin-4-amine

C8H11ClFN3O2 — CID 106197167

IUPAC2-chloro-N-(2,2-dimethoxyethyl)-5-fluoropyrimidin-4-amine
SMILESCOC(CNc1nc(Cl)ncc1F)OC
InChIInChI=1S/C8H11ClFN3O2/c1-14-6(15-2)4-11-7-5(10)3-12-8(9)13-7/h3,6H,4H2,1-2H3,(H,11,12,13)
InChIKeyVIPYHHZHMYAILZ-UHFFFAOYSA-N
MW235.65 g/mol
LogP1.30
Rot. Bonds5

About 2-chloro-N-(2,2-dimethoxyethyl)-5-fluoropyrimidin-4-amine

2-chloro-N-(2,2-dimethoxyethyl)-5-fluoropyrimidin-4-amine (PubChem CID 106197167) has the molecular formula C8H11ClFN3O2 and a molecular weight of 235.65 g/mol. Its IUPAC name is 2-chloro-N-(2,2-dimethoxyethyl)-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(2,2-dimethoxyethyl)-5-fluoropyrimidin-4-amine
PubChem CID106197167
Molecular FormulaC8H11ClFN3O2
Molecular Weight235.65 g/mol
Exact Mass235.05
IUPAC Name2-chloro-N-(2,2-dimethoxyethyl)-5-fluoropyrimidin-4-amine
SMILESCOC(CNc1nc(Cl)ncc1F)OC
InChIInChI=1S/C8H11ClFN3O2/c1-14-6(15-2)4-11-7-5(10)3-12-8(9)13-7/h3,6H,4H2,1-2H3,(H,11,12,13)
InChIKeyVIPYHHZHMYAILZ-UHFFFAOYSA-N
XLogP1.30
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.65
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,2-dimethoxyethyl)-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(2,2-dimethoxyethyl)-5-fluoropyrimidin-4-amine (CID 106197167) is 2-chloro-N-(2,2-dimethoxyethyl)-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(2,2-dimethoxyethyl)-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(2,2-dimethoxyethyl)-5-fluoropyrimidin-4-amine is COC(CNc1nc(Cl)ncc1F)OC.
What is the InChIKey of 2-chloro-N-(2,2-dimethoxyethyl)-5-fluoropyrimidin-4-amine?
The InChIKey is VIPYHHZHMYAILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClFN3O2/c1-14-6(15-2)4-11-7-5(10)3-12-8(9)13-7/h3,6H,4H2,1-2H3,(H,11,12,13).
What are the key properties of 2-chloro-N-(2,2-dimethoxyethyl)-5-fluoropyrimidin-4-amine?
2-chloro-N-(2,2-dimethoxyethyl)-5-fluoropyrimidin-4-amine has a molecular weight of 235.65 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,2-dimethoxyethyl)-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 106197167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).