5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one

C8H9ClF3N3O2 — CID 136975764

IUPAC5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCOCC(F)(F)F)c1Cl
InChIInChI=1S/C8H9ClF3N3O2/c9-5-6(14-4-15-7(5)16)13-1-2-17-3-8(10,11)12/h4H,1-3H2,(H2,13,14,15,16)
InChIKeyYICMNTXLMCQWFI-UHFFFAOYSA-N
MW271.63 g/mol
LogP1.41
Rot. Bonds5

About 5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one

5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136975764) has the molecular formula C8H9ClF3N3O2 and a molecular weight of 271.63 g/mol. Its IUPAC name is 5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
PubChem CID136975764
Molecular FormulaC8H9ClF3N3O2
Molecular Weight271.63 g/mol
Exact Mass271.03
IUPAC Name5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCOCC(F)(F)F)c1Cl
InChIInChI=1S/C8H9ClF3N3O2/c9-5-6(14-4-15-7(5)16)13-1-2-17-3-8(10,11)12/h4H,1-3H2,(H2,13,14,15,16)
InChIKeyYICMNTXLMCQWFI-UHFFFAOYSA-N
XLogP1.41
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.63
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 136737799
5-chloro-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790784
5-chloro-4-[2-(2,2-difluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136896832
4-[2-(2,2-difluoroethoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136896833
4-[2-(2,2-difluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136896834
5-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136896835
5-chloro-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136932121
5-iodo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136956678
5-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136956680
4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136956681
4-[3-(2-aminoethoxy)propylamino]-5-chloro-1H-pyrimidin-6-one
CID 136730545
5-chloro-4-[2-(cyclopropylmethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136764986

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one (CID 136975764) is 5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCOCC(F)(F)F)c1Cl.
What is the InChIKey of 5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is YICMNTXLMCQWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3O2/c9-5-6(14-4-15-7(5)16)13-1-2-17-3-8(10,11)12/h4H,1-3H2,(H2,13,14,15,16).
What are the key properties of 5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 271.63 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136975764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).