4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one

C8H8BrF3IN3O — CID 136737829

IUPAC4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCBr)CC(F)(F)F)c1I
InChIInChI=1S/C8H8BrF3IN3O/c9-1-2-16(3-8(10,11)12)6-5(13)7(17)15-4-14-6/h4H,1-3H2,(H,14,15,17)
InChIKeyRVBUBFIAVOKGSG-UHFFFAOYSA-N
MW425.97 g/mol
LogP2.14
Rot. Bonds4

About 4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136737829) has the molecular formula C8H8BrF3IN3O and a molecular weight of 425.97 g/mol. Its IUPAC name is 4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136737829
Molecular FormulaC8H8BrF3IN3O
Molecular Weight425.97 g/mol
Exact Mass424.88
IUPAC Name4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCBr)CC(F)(F)F)c1I
InChIInChI=1S/C8H8BrF3IN3O/c9-1-2-16(3-8(10,11)12)6-5(13)7(17)15-4-14-6/h4H,1-3H2,(H,14,15,17)
InChIKeyRVBUBFIAVOKGSG-UHFFFAOYSA-N
XLogP2.14
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.97
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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
4-[2-bromoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136737820
4-[2-bromoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737821
5-bromo-4-[2-bromoethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737822
4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136737828
5-bromo-4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737830
5-iodo-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136955981
4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136957011
5-iodo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136957048
5-iodo-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136957545
4-[ethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957579

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136737829) is 4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CCBr)CC(F)(F)F)c1I.
What is the InChIKey of 4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is RVBUBFIAVOKGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3IN3O/c9-1-2-16(3-8(10,11)12)6-5(13)7(17)15-4-14-6/h4H,1-3H2,(H,14,15,17).
What are the key properties of 4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 425.97 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136737829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).