5-iodo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one

C11H14F3IN4O — CID 136956170

IUPAC5-iodo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCN(CC(F)(F)F)C2)c1I
InChIInChI=1S/C11H14F3IN4O/c12-11(13,14)5-19-2-1-7(4-19)3-16-9-8(15)10(20)18-6-17-9/h6-7H,1-5H2,(H2,16,17,18,20)
InChIKeyNVHLSRRNKCJHSC-UHFFFAOYSA-N
MW402.16 g/mol
LogP1.67
Rot. Bonds4

About 5-iodo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one

5-iodo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one (PubChem CID 136956170) has the molecular formula C11H14F3IN4O and a molecular weight of 402.16 g/mol. Its IUPAC name is 5-iodo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
PubChem CID136956170
Molecular FormulaC11H14F3IN4O
Molecular Weight402.16 g/mol
Exact Mass402.02
IUPAC Name5-iodo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCN(CC(F)(F)F)C2)c1I
InChIInChI=1S/C11H14F3IN4O/c12-11(13,14)5-19-2-1-7(4-19)3-16-9-8(15)10(20)18-6-17-9/h6-7H,1-5H2,(H2,16,17,18,20)
InChIKeyNVHLSRRNKCJHSC-UHFFFAOYSA-N
XLogP1.67
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.16
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dimethylpyrrolidin-1-yl)-5-fluoro-1H-pyrimidin-6-one
CID 136454964
5-amino-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136951449
5-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136956172
4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136956173
5-amino-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136974112
5-chloro-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136974113
4-(3-amino-4-methylpyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136677208
1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 136689236
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136794223
4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136929467
4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956153
4-[(1-ethylpyrrolidin-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956157

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one (CID 136956170) is 5-iodo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2CCN(CC(F)(F)F)C2)c1I.
What is the InChIKey of 5-iodo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
The InChIKey is NVHLSRRNKCJHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3IN4O/c12-11(13,14)5-19-2-1-7(4-19)3-16-9-8(15)10(20)18-6-17-9/h6-7H,1-5H2,(H2,16,17,18,20).
What are the key properties of 5-iodo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
5-iodo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one has a molecular weight of 402.16 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).