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

C9H11ClF3N3O2 — CID 114582508

IUPAC5-amino-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESNc1c(Cl)ncn(CCCOCC(F)(F)F)c1=O
InChIInChI=1S/C9H11ClF3N3O2/c10-7-6(14)8(17)16(5-15-7)2-1-3-18-4-9(11,12)13/h5H,1-4,14H2
InChIKeyCXBPWDZEDUHAIJ-UHFFFAOYSA-N
MW285.65 g/mol
LogP1.45
Rot. Bonds5

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

5-amino-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (PubChem CID 114582508) has the molecular formula C9H11ClF3N3O2 and a molecular weight of 285.65 g/mol. Its IUPAC name is 5-amino-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
PubChem CID114582508
Molecular FormulaC9H11ClF3N3O2
Molecular Weight285.65 g/mol
Exact Mass285.05
IUPAC Name5-amino-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESNc1c(Cl)ncn(CCCOCC(F)(F)F)c1=O
InChIInChI=1S/C9H11ClF3N3O2/c10-7-6(14)8(17)16(5-15-7)2-1-3-18-4-9(11,12)13/h5H,1-4,14H2
InChIKeyCXBPWDZEDUHAIJ-UHFFFAOYSA-N
XLogP1.45
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.65
LogP ≤ 51.45
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

5-Amino-6-chloro-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705728
5,6-Dichloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 113604310
6-Chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114582069
5-Amino-6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114582482
5-Amino-6-chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114582494
5-Amino-6-chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114582585
5-Amino-6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one
CID 114582648
5-Amino-6-chloro-3-(3-fluoropropyl)pyrimidin-4-one
CID 114582822
5-Amino-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114582847
5-Amino-6-chloro-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114582866
6-Chloro-5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114583791
5-Amino-6-chloro-3-[3-(2-methoxyethoxy)propyl]pyrimidin-4-one
CID 103411726

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (CID 114582508) is 5-amino-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is Nc1c(Cl)ncn(CCCOCC(F)(F)F)c1=O.
What is the InChIKey of 5-amino-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The InChIKey is CXBPWDZEDUHAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3O2/c10-7-6(14)8(17)16(5-15-7)2-1-3-18-4-9(11,12)13/h5H,1-4,14H2.
What are the key properties of 5-amino-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
5-amino-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one has a molecular weight of 285.65 g/mol, XLogP of 1.45, 5 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-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is sourced from PubChem (CID 114582508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).