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

C10H12F3IN4O — CID 136957806

IUPAC5-iodo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCN(CC(F)(F)F)CC2)c1I
InChIInChI=1S/C10H12F3IN4O/c11-10(12,13)5-17-1-3-18(4-2-17)8-7(14)9(19)16-6-15-8/h6H,1-5H2,(H,15,16,19)
InChIKeyPVHACAHEZREMAT-UHFFFAOYSA-N
MW388.13 g/mol
LogP1.06
Rot. Bonds2

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

5-iodo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136957806) has the molecular formula C10H12F3IN4O and a molecular weight of 388.13 g/mol. Its IUPAC name is 5-iodo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID136957806
Molecular FormulaC10H12F3IN4O
Molecular Weight388.13 g/mol
Exact Mass388.00
IUPAC Name5-iodo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCN(CC(F)(F)F)CC2)c1I
InChIInChI=1S/C10H12F3IN4O/c11-10(12,13)5-17-1-3-18(4-2-17)8-7(14)9(19)16-6-15-8/h6H,1-5H2,(H,15,16,19)
InChIKeyPVHACAHEZREMAT-UHFFFAOYSA-N
XLogP1.06
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.13
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[ethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957579
5-bromo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136957808
4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136957809
5-iodo-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one
CID 136957957
4-[2,2-difluoroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136958115
5-iodo-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971136
5-iodo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971139
5-chloro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 137009569
5-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 137009572
6-Amino-5-iodo-3-methyl-2-piperazin-1-ylpyrimidin-4-one
CID 175603032

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one (CID 136957806) is 5-iodo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCN(CC(F)(F)F)CC2)c1I.
What is the InChIKey of 5-iodo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is PVHACAHEZREMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3IN4O/c11-10(12,13)5-17-1-3-18(4-2-17)8-7(14)9(19)16-6-15-8/h6H,1-5H2,(H,15,16,19).
What are the key properties of 5-iodo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one?
5-iodo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 388.13 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136957806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).