4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one

C8H8BrClF3N3O — CID 136737828

IUPAC4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCBr)CC(F)(F)F)c1Cl
InChIInChI=1S/C8H8BrClF3N3O/c9-1-2-16(3-8(11,12)13)6-5(10)7(17)15-4-14-6/h4H,1-3H2,(H,14,15,17)
InChIKeySZBLXYHPMJXOJE-UHFFFAOYSA-N
MW334.52 g/mol
LogP2.19
Rot. Bonds4

About 4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one

4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136737828) has the molecular formula C8H8BrClF3N3O and a molecular weight of 334.52 g/mol. Its IUPAC name is 4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
PubChem CID136737828
Molecular FormulaC8H8BrClF3N3O
Molecular Weight334.52 g/mol
Exact Mass332.95
IUPAC Name4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCBr)CC(F)(F)F)c1Cl
InChIInChI=1S/C8H8BrClF3N3O/c9-1-2-16(3-8(11,12)13)6-5(10)7(17)15-4-14-6/h4H,1-3H2,(H,14,15,17)
InChIKeySZBLXYHPMJXOJE-UHFFFAOYSA-N
XLogP2.19
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.52
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-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

4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136728226
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136728233
4-[2-bromoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136737820
4-[2-bromoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737821
5-bromo-4-[2-bromoethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737822
5-chloro-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737825
5-bromo-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737827
4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737829
5-bromo-4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737830
5-chloro-4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737831
5-bromo-4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737833
5-bromo-4-[ethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136957581

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one (CID 136737828) is 4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CCBr)CC(F)(F)F)c1Cl.
What is the InChIKey of 4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is SZBLXYHPMJXOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClF3N3O/c9-1-2-16(3-8(11,12)13)6-5(10)7(17)15-4-14-6/h4H,1-3H2,(H,14,15,17).
What are the key properties of 4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one?
4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 334.52 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136737828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).