5-bromo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one

C7H7BrF3N3O — CID 136956609

IUPAC5-bromo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCC(F)(F)F)c1Br
InChIInChI=1S/C7H7BrF3N3O/c8-4-5(13-3-14-6(4)15)12-2-1-7(9,10)11/h3H,1-2H2,(H2,12,13,14,15)
InChIKeyZCLNWHKMPIJREV-UHFFFAOYSA-N
MW286.05 g/mol
LogP1.90
Rot. Bonds3

About 5-bromo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one

5-bromo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one (PubChem CID 136956609) has the molecular formula C7H7BrF3N3O and a molecular weight of 286.05 g/mol. Its IUPAC name is 5-bromo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
PubChem CID136956609
Molecular FormulaC7H7BrF3N3O
Molecular Weight286.05 g/mol
Exact Mass284.97
IUPAC Name5-bromo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCC(F)(F)F)c1Br
InChIInChI=1S/C7H7BrF3N3O/c8-4-5(13-3-14-6(4)15)12-2-1-7(9,10)11/h3H,1-2H2,(H2,12,13,14,15)
InChIKeyZCLNWHKMPIJREV-UHFFFAOYSA-N
XLogP1.90
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.05
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(ethylamino)-4-fluoro-1H-pyrimidin-6-one
CID 135546467
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
5-bromo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736695
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-(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-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842343
5-bromo-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136955983
5-iodo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136956607
5-bromo-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one
CID 136957013

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one (CID 136956609) is 5-bromo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCC(F)(F)F)c1Br.
What is the InChIKey of 5-bromo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one?
The InChIKey is ZCLNWHKMPIJREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF3N3O/c8-4-5(13-3-14-6(4)15)12-2-1-7(9,10)11/h3H,1-2H2,(H2,12,13,14,15).
What are the key properties of 5-bromo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one?
5-bromo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one has a molecular weight of 286.05 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136956609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).