5-iodo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one

C8H9F3IN3O — CID 136957048

IUPAC5-iodo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCC(F)(F)F)c1I
InChIInChI=1S/C8H9F3IN3O/c9-8(10,11)2-1-3-13-6-5(12)7(16)15-4-14-6/h4H,1-3H2,(H2,13,14,15,16)
InChIKeyAUYPUJUUPMHDAQ-UHFFFAOYSA-N
MW347.08 g/mol
LogP2.13
Rot. Bonds4

About 5-iodo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one

5-iodo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one (PubChem CID 136957048) has the molecular formula C8H9F3IN3O and a molecular weight of 347.08 g/mol. Its IUPAC name is 5-iodo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
PubChem CID136957048
Molecular FormulaC8H9F3IN3O
Molecular Weight347.08 g/mol
Exact Mass346.97
IUPAC Name5-iodo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCC(F)(F)F)c1I
InChIInChI=1S/C8H9F3IN3O/c9-8(10,11)2-1-3-13-6-5(12)7(16)15-4-14-6/h4H,1-3H2,(H2,13,14,15,16)
InChIKeyAUYPUJUUPMHDAQ-UHFFFAOYSA-N
XLogP2.13
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.08
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136728231
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136728239
5-iodo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736701
4-[2-bromoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737821
4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737829
5-iodo-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786690
5-iodo-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819407
5-iodo-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136955981
5-iodo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136956607
4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136956610
4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136957011
5-bromo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136957050

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one (CID 136957048) is 5-iodo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCCC(F)(F)F)c1I.
What is the InChIKey of 5-iodo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The InChIKey is AUYPUJUUPMHDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3IN3O/c9-8(10,11)2-1-3-13-6-5(12)7(16)15-4-14-6/h4H,1-3H2,(H2,13,14,15,16).
What are the key properties of 5-iodo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
5-iodo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one has a molecular weight of 347.08 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).