5-bromo-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one

C7H6BrF4N3O — CID 136819413

IUPAC5-bromo-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(F)(F)C(F)F)c1Br
InChIInChI=1S/C7H6BrF4N3O/c8-3-4(14-2-15-5(3)16)13-1-7(11,12)6(9)10/h2,6H,1H2,(H2,13,14,15,16)
InChIKeyLEDMHWFVYBSKJJ-UHFFFAOYSA-N
MW304.04 g/mol
LogP1.84
Rot. Bonds4

About 5-bromo-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one

5-bromo-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one (PubChem CID 136819413) has the molecular formula C7H6BrF4N3O and a molecular weight of 304.04 g/mol. Its IUPAC name is 5-bromo-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
PubChem CID136819413
Molecular FormulaC7H6BrF4N3O
Molecular Weight304.04 g/mol
Exact Mass302.96
IUPAC Name5-bromo-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(F)(F)C(F)F)c1Br
InChIInChI=1S/C7H6BrF4N3O/c8-3-4(14-2-15-5(3)16)13-1-7(11,12)6(9)10/h2,6H,1H2,(H2,13,14,15,16)
InChIKeyLEDMHWFVYBSKJJ-UHFFFAOYSA-N
XLogP1.84
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.04
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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-iodo-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819407
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-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 136957056
5-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136957547
5-bromo-4-[ethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136957581

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one (CID 136819413) is 5-bromo-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC(F)(F)C(F)F)c1Br.
What is the InChIKey of 5-bromo-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one?
The InChIKey is LEDMHWFVYBSKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF4N3O/c8-3-4(14-2-15-5(3)16)13-1-7(11,12)6(9)10/h2,6H,1H2,(H2,13,14,15,16).
What are the key properties of 5-bromo-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one?
5-bromo-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one has a molecular weight of 304.04 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136819413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).