5-bromo-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one

C8H9BrClF2N3O — CID 136737827

IUPAC5-bromo-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCCl)CC(F)F)c1Br
InChIInChI=1S/C8H9BrClF2N3O/c9-6-7(13-4-14-8(6)16)15(2-1-10)3-5(11)12/h4-5H,1-3H2,(H,13,14,16)
InChIKeyORWSIQBUCBYHNB-UHFFFAOYSA-N
MW316.53 g/mol
LogP1.84
Rot. Bonds5

About 5-bromo-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136737827) has the molecular formula C8H9BrClF2N3O and a molecular weight of 316.53 g/mol. Its IUPAC name is 5-bromo-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
PubChem CID136737827
Molecular FormulaC8H9BrClF2N3O
Molecular Weight316.53 g/mol
Exact Mass314.96
IUPAC Name5-bromo-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCCl)CC(F)F)c1Br
InChIInChI=1S/C8H9BrClF2N3O/c9-6-7(13-4-14-8(6)16)15(2-1-10)3-5(11)12/h4-5H,1-3H2,(H,13,14,16)
InChIKeyORWSIQBUCBYHNB-UHFFFAOYSA-N
XLogP1.84
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-4-[2-chloroethyl(2,2-difluoroethyl)amino]-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-bromo-1H-pyrimidin-6-one
CID 136728228
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136728237
4-[2-bromoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136737820
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
4-[2-chloroethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737826
4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136737828
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
4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737832
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 5-bromo-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one (CID 136737827) is 5-bromo-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CCCl)CC(F)F)c1Br.
What is the InChIKey of 5-bromo-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is ORWSIQBUCBYHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClF2N3O/c9-6-7(13-4-14-8(6)16)15(2-1-10)3-5(11)12/h4-5H,1-3H2,(H,13,14,16).
What are the key properties of 5-bromo-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 316.53 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136737827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).