5-bromo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one

C8H7BrF3N3O — CID 136736695

IUPAC5-bromo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2(C(F)(F)F)CC2)c1Br
InChIInChI=1S/C8H7BrF3N3O/c9-4-5(13-3-14-6(4)16)15-7(1-2-7)8(10,11)12/h3H,1-2H2,(H2,13,14,15,16)
InChIKeyPGUMNIJYCXIXFY-UHFFFAOYSA-N
MW298.06 g/mol
LogP2.04
Rot. Bonds2

About 5-bromo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one

5-bromo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one (PubChem CID 136736695) has the molecular formula C8H7BrF3N3O and a molecular weight of 298.06 g/mol. Its IUPAC name is 5-bromo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
PubChem CID136736695
Molecular FormulaC8H7BrF3N3O
Molecular Weight298.06 g/mol
Exact Mass296.97
IUPAC Name5-bromo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2(C(F)(F)F)CC2)c1Br
InChIInChI=1S/C8H7BrF3N3O/c9-4-5(13-3-14-6(4)16)15-7(1-2-7)8(10,11)12/h3H,1-2H2,(H2,13,14,15,16)
InChIKeyPGUMNIJYCXIXFY-UHFFFAOYSA-N
XLogP2.04
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.06
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736694
5-iodo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736701
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
5-bromo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136956609
5-bromo-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one
CID 136957013
5-bromo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136957050
5-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971132
5-bromo-4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one
CID 137265152
5-bromo-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one
CID 136957232
5-bromo-4-(tert-butylamino)-1H-pyrimidin-6-one
CID 136957741

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one (CID 136736695) is 5-bromo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2(C(F)(F)F)CC2)c1Br.
What is the InChIKey of 5-bromo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one?
The InChIKey is PGUMNIJYCXIXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3N3O/c9-4-5(13-3-14-6(4)16)15-7(1-2-7)8(10,11)12/h3H,1-2H2,(H2,13,14,15,16).
What are the key properties of 5-bromo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one?
5-bromo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one has a molecular weight of 298.06 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136736695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).