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

C7H8BrF2N3O — CID 136958117

IUPAC5-bromo-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one
SMILESCN(CC(F)F)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H8BrF2N3O/c1-13(2-4(9)10)6-5(8)7(14)12-3-11-6/h3-4H,2H2,1H3,(H,11,12,14)
InChIKeyLDUARWHESGLRQM-UHFFFAOYSA-N
MW268.06 g/mol
LogP1.23
Rot. Bonds3

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

5-bromo-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one (PubChem CID 136958117) has the molecular formula C7H8BrF2N3O and a molecular weight of 268.06 g/mol. Its IUPAC name is 5-bromo-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one
PubChem CID136958117
Molecular FormulaC7H8BrF2N3O
Molecular Weight268.06 g/mol
Exact Mass266.98
IUPAC Name5-bromo-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one
SMILESCN(CC(F)F)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H8BrF2N3O/c1-13(2-4(9)10)6-5(8)7(14)12-3-11-6/h3-4H,2H2,1H3,(H,11,12,14)
InChIKeyLDUARWHESGLRQM-UHFFFAOYSA-N
XLogP1.23
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.06
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Bromo-2-(2-fluoroethylamino)-3-methylpyrimidin-4-one
CID 170057604
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-iodo-1H-pyrimidin-6-one
CID 136737821
5-bromo-4-[2-bromoethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737822
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-bromo-4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737833
5-bromo-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786688
5-bromo-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819413
5-bromo-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136955983

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one (CID 136958117) is 5-bromo-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one is CN(CC(F)F)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one?
The InChIKey is LDUARWHESGLRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF2N3O/c1-13(2-4(9)10)6-5(8)7(14)12-3-11-6/h3-4H,2H2,1H3,(H,11,12,14).
What are the key properties of 5-bromo-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one has a molecular weight of 268.06 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136958117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).