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

C9H11BrF3N3O — CID 136957056

IUPAC5-bromo-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCCC(F)(F)F)c1Br
InChIInChI=1S/C9H11BrF3N3O/c10-6-7(15-5-16-8(6)17)14-4-2-1-3-9(11,12)13/h5H,1-4H2,(H2,14,15,16,17)
InChIKeyPCCQLIVHSBSGAV-UHFFFAOYSA-N
MW314.11 g/mol
LogP2.68
Rot. Bonds5

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

5-bromo-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one (PubChem CID 136957056) has the molecular formula C9H11BrF3N3O and a molecular weight of 314.11 g/mol. Its IUPAC name is 5-bromo-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
PubChem CID136957056
Molecular FormulaC9H11BrF3N3O
Molecular Weight314.11 g/mol
Exact Mass313.00
IUPAC Name5-bromo-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCCC(F)(F)F)c1Br
InChIInChI=1S/C9H11BrF3N3O/c10-6-7(15-5-16-8(6)17)14-4-2-1-3-9(11,12)13/h5H,1-4H2,(H2,14,15,16,17)
InChIKeyPCCQLIVHSBSGAV-UHFFFAOYSA-N
XLogP2.68
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[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-(2,2,2-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-iodo-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 136957055
4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 136957057

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one (CID 136957056) is 5-bromo-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCCCC(F)(F)F)c1Br.
What is the InChIKey of 5-bromo-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The InChIKey is PCCQLIVHSBSGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3N3O/c10-6-7(15-5-16-8(6)17)14-4-2-1-3-9(11,12)13/h5H,1-4H2,(H2,14,15,16,17).
What are the key properties of 5-bromo-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
5-bromo-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one has a molecular weight of 314.11 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).