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

C8H11BrF2N4O — CID 136728228

IUPAC4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-bromo-1H-pyrimidin-6-one
SMILESNCCN(CC(F)F)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H11BrF2N4O/c9-6-7(13-4-14-8(6)16)15(2-1-12)3-5(10)11/h4-5H,1-3,12H2,(H,13,14,16)
InChIKeyTVNGEZHDEFBRKN-UHFFFAOYSA-N
MW297.10 g/mol
LogP0.56
Rot. Bonds5

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

4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-bromo-1H-pyrimidin-6-one (PubChem CID 136728228) has the molecular formula C8H11BrF2N4O and a molecular weight of 297.10 g/mol. Its IUPAC name is 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-bromo-1H-pyrimidin-6-one
PubChem CID136728228
Molecular FormulaC8H11BrF2N4O
Molecular Weight297.10 g/mol
Exact Mass296.01
IUPAC Name4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-bromo-1H-pyrimidin-6-one
SMILESNCCN(CC(F)F)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H11BrF2N4O/c9-6-7(13-4-14-8(6)16)15(2-1-12)3-5(10)11/h4-5H,1-3,12H2,(H,13,14,16)
InChIKeyTVNGEZHDEFBRKN-UHFFFAOYSA-N
XLogP0.56
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.10
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
CID 66308726
5-Bromo-6-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
CID 66310697
2-(5-bromo-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 71851341
4-[2-aminoethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136728230
4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136728231
5-amino-4-[2-aminoethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136728232
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136728237
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136728238
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136728239
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
5-bromo-4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737830

Frequently Asked Questions

What is the IUPAC name of 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-bromo-1H-pyrimidin-6-one (CID 136728228) is 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-bromo-1H-pyrimidin-6-one is NCCN(CC(F)F)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is TVNGEZHDEFBRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrF2N4O/c9-6-7(13-4-14-8(6)16)15(2-1-12)3-5(10)11/h4-5H,1-3,12H2,(H,13,14,16).
What are the key properties of 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-bromo-1H-pyrimidin-6-one?
4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 297.10 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136728228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).