5-iodo-4-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

C12H15F4IN2O2 — CID 136890456

IUPAC5-iodo-4-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)Cc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1I
InChIInChI=1S/C12H15F4IN2O2/c1-6(2)3-7-9(17)10(20)19-8(18-7)4-21-5-12(15,16)11(13)14/h6,11H,3-5H2,1-2H3,(H,18,19,20)
InChIKeyRZFZYKZJXUBHLM-UHFFFAOYSA-N
MW422.16 g/mol
LogP2.99
Rot. Bonds7

About 5-iodo-4-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

5-iodo-4-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890456) has the molecular formula C12H15F4IN2O2 and a molecular weight of 422.16 g/mol. Its IUPAC name is 5-iodo-4-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890456
Molecular FormulaC12H15F4IN2O2
Molecular Weight422.16 g/mol
Exact Mass422.01
IUPAC Name5-iodo-4-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)Cc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1I
InChIInChI=1S/C12H15F4IN2O2/c1-6(2)3-7-9(17)10(20)19-8(18-7)4-21-5-12(15,16)11(13)14/h6,11H,3-5H2,1-2H3,(H,18,19,20)
InChIKeyRZFZYKZJXUBHLM-UHFFFAOYSA-N
XLogP2.99
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.16
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-iodo-4-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-iodo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842453
2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one
CID 136842462
5-iodo-4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842463
4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one
CID 136842469
4-cyclopropyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842470
2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-(2-methylpropyl)-1H-pyrimidin-6-one
CID 136842473
5-iodo-4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842474
4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890404
4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890405
4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890406
4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890409
5-ethyl-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890411

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (CID 136890456) is 5-iodo-4-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is CC(C)Cc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is RZFZYKZJXUBHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4IN2O2/c1-6(2)3-7-9(17)10(20)19-8(18-7)4-21-5-12(15,16)11(13)14/h6,11H,3-5H2,1-2H3,(H,18,19,20).
What are the key properties of 5-iodo-4-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
5-iodo-4-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 422.16 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).