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

C8H9BrF3N3O2 — CID 136737801

IUPAC5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCO)CC(F)(F)F)c1Br
InChIInChI=1S/C8H9BrF3N3O2/c9-5-6(13-4-14-7(5)17)15(1-2-16)3-8(10,11)12/h4,16H,1-3H2,(H,13,14,17)
InChIKeyHVPLIUWXVMWEQW-UHFFFAOYSA-N
MW316.08 g/mol
LogP0.89
Rot. Bonds4

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

5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136737801) has the molecular formula C8H9BrF3N3O2 and a molecular weight of 316.08 g/mol. Its IUPAC name is 5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
PubChem CID136737801
Molecular FormulaC8H9BrF3N3O2
Molecular Weight316.08 g/mol
Exact Mass314.98
IUPAC Name5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCO)CC(F)(F)F)c1Br
InChIInChI=1S/C8H9BrF3N3O2/c9-5-6(13-4-14-7(5)17)15(1-2-16)3-8(10,11)12/h4,16H,1-3H2,(H,13,14,17)
InChIKeyHVPLIUWXVMWEQW-UHFFFAOYSA-N
XLogP0.89
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.08
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 136737794
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 136737797
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737798
5-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 136737799
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737804
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737805
5-bromo-4-[2-bromoethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737822
5-bromo-4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737830
5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790770
5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790781
5-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136849683
5-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136896835

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one (CID 136737801) is 5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CCO)CC(F)(F)F)c1Br.
What is the InChIKey of 5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is HVPLIUWXVMWEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N3O2/c9-5-6(13-4-14-7(5)17)15(1-2-16)3-8(10,11)12/h4,16H,1-3H2,(H,13,14,17).
What are the key properties of 5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 316.08 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136737801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).