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

C9H11F3IN3O — CID 136971139

IUPAC5-iodo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(CC(F)(F)F)c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H11F3IN3O/c1-5(2)16(3-9(10,11)12)7-6(13)8(17)15-4-14-7/h4-5H,3H2,1-2H3,(H,14,15,17)
InChIKeyCQMDLUXRQMFYJT-UHFFFAOYSA-N
MW361.11 g/mol
LogP2.15
Rot. Bonds3

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

5-iodo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136971139) has the molecular formula C9H11F3IN3O and a molecular weight of 361.11 g/mol. Its IUPAC name is 5-iodo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
PubChem CID136971139
Molecular FormulaC9H11F3IN3O
Molecular Weight361.11 g/mol
Exact Mass360.99
IUPAC Name5-iodo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(CC(F)(F)F)c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H11F3IN3O/c1-5(2)16(3-9(10,11)12)7-6(13)8(17)15-4-14-7/h4-5H,3H2,1-2H3,(H,14,15,17)
InChIKeyCQMDLUXRQMFYJT-UHFFFAOYSA-N
XLogP2.15
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.11
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one (CID 136971139) is 5-iodo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one is CC(C)N(CC(F)(F)F)c1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is CQMDLUXRQMFYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3IN3O/c1-5(2)16(3-9(10,11)12)7-6(13)8(17)15-4-14-7/h4-5H,3H2,1-2H3,(H,14,15,17).
What are the key properties of 5-iodo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
5-iodo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 361.11 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).