5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one

C9H11F3IN3O — CID 66341403

IUPAC5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCNCC(F)(F)F
InChIInChI=1S/C9H11F3IN3O/c1-6-15-4-7(13)8(17)16(6)3-2-14-5-9(10,11)12/h4,14H,2-3,5H2,1H3
InChIKeyYKEVCOQWLOQSET-UHFFFAOYSA-N
MW361.11 g/mol
LogP1.31
Rot. Bonds4

About 5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one

5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one (PubChem CID 66341403) has the molecular formula C9H11F3IN3O and a molecular weight of 361.11 g/mol. Its IUPAC name is 5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
PubChem CID66341403
Molecular FormulaC9H11F3IN3O
Molecular Weight361.11 g/mol
Exact Mass360.99
IUPAC Name5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCNCC(F)(F)F
InChIInChI=1S/C9H11F3IN3O/c1-6-15-4-7(13)8(17)16(6)3-2-14-5-9(10,11)12/h4,14H,2-3,5H2,1H3
InChIKeyYKEVCOQWLOQSET-UHFFFAOYSA-N
XLogP1.31
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.11
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one (CID 66341403) is 5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one is Cc1ncc(I)c(=O)n1CCNCC(F)(F)F.
What is the InChIKey of 5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
The InChIKey is YKEVCOQWLOQSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3IN3O/c1-6-15-4-7(13)8(17)16(6)3-2-14-5-9(10,11)12/h4,14H,2-3,5H2,1H3.
What are the key properties of 5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one has a molecular weight of 361.11 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66341403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).