5-amino-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one

C8H9ClF3N3O2 — CID 114582847

IUPAC5-amino-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESNc1c(Cl)ncn(CCOCC(F)(F)F)c1=O
InChIInChI=1S/C8H9ClF3N3O2/c9-6-5(13)7(16)15(4-14-6)1-2-17-3-8(10,11)12/h4H,1-3,13H2
InChIKeyIGSBDYUJGCNULM-UHFFFAOYSA-N
MW271.63 g/mol
LogP1.06
Rot. Bonds4

About 5-amino-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one

5-amino-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (PubChem CID 114582847) has the molecular formula C8H9ClF3N3O2 and a molecular weight of 271.63 g/mol. Its IUPAC name is 5-amino-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
PubChem CID114582847
Molecular FormulaC8H9ClF3N3O2
Molecular Weight271.63 g/mol
Exact Mass271.03
IUPAC Name5-amino-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESNc1c(Cl)ncn(CCOCC(F)(F)F)c1=O
InChIInChI=1S/C8H9ClF3N3O2/c9-6-5(13)7(16)15(4-14-6)1-2-17-3-8(10,11)12/h4H,1-3,13H2
InChIKeyIGSBDYUJGCNULM-UHFFFAOYSA-N
XLogP1.06
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.63
LogP ≤ 51.06
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

6-Chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114582422
5-Amino-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114582508
5-Amino-6-chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114582585
5-Amino-6-chloro-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114582866
5-Amino-6-chloro-3-[2-(3-methoxypropoxy)ethyl]pyrimidin-4-one
CID 103182131
5-Amino-6-chloro-3-[2-(2-methylpropoxy)ethyl]pyrimidin-4-one
CID 106455820
5-Amino-6-chloro-3-(2-propoxyethyl)pyrimidin-4-one
CID 106455821
5-Amino-6-chloro-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrimidin-4-one
CID 114582454
5-Amino-6-chloro-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrimidin-4-one
CID 114582456
5-Amino-3-(2-butoxyethyl)-6-chloropyrimidin-4-one
CID 114582486
5-Amino-6-chloro-3-(oxolan-3-yl)pyrimidin-4-one
CID 114582509
5-Amino-6-chloro-3-(2-propan-2-yloxyethyl)pyrimidin-4-one
CID 114582529

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (CID 114582847) is 5-amino-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is Nc1c(Cl)ncn(CCOCC(F)(F)F)c1=O.
What is the InChIKey of 5-amino-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The InChIKey is IGSBDYUJGCNULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3O2/c9-6-5(13)7(16)15(4-14-6)1-2-17-3-8(10,11)12/h4H,1-3,13H2.
What are the key properties of 5-amino-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
5-amino-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one has a molecular weight of 271.63 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114582847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).