4-cyclopropyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

C11H12F3IN2O2 — CID 136842470

IUPAC4-cyclopropyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCOCC(F)(F)F)nc(C2CC2)c1I
InChIInChI=1S/C11H12F3IN2O2/c12-11(13,14)5-19-4-3-7-16-9(6-1-2-6)8(15)10(18)17-7/h6H,1-5H2,(H,16,17,18)
InChIKeyKVRVVLSZKHETHZ-UHFFFAOYSA-N
MW388.13 g/mol
LogP2.37
Rot. Bonds5

About 4-cyclopropyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

4-cyclopropyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 136842470) has the molecular formula C11H12F3IN2O2 and a molecular weight of 388.13 g/mol. Its IUPAC name is 4-cyclopropyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-cyclopropyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID136842470
Molecular FormulaC11H12F3IN2O2
Molecular Weight388.13 g/mol
Exact Mass387.99
IUPAC Name4-cyclopropyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCOCC(F)(F)F)nc(C2CC2)c1I
InChIInChI=1S/C11H12F3IN2O2/c12-11(13,14)5-19-4-3-7-16-9(6-1-2-6)8(15)10(18)17-7/h6H,1-5H2,(H,16,17,18)
InChIKeyKVRVVLSZKHETHZ-UHFFFAOYSA-N
XLogP2.37
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.13
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-cyclopropyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-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-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136226037
5-iodo-4-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136256393
4-cyclopropyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136256827
5-iodo-4-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288747
5-iodo-4-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288758
4-cyclopropyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288774
5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136298534
5-iodo-4-(2-methylpropyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136298697
5-ethyl-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842431
4-ethyl-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842441
2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-methyl-1H-pyrimidin-6-one
CID 136842450
5-iodo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842453

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-cyclopropyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 136842470) is 4-cyclopropyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-cyclopropyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-cyclopropyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is O=c1[nH]c(CCOCC(F)(F)F)nc(C2CC2)c1I.
What is the InChIKey of 4-cyclopropyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is KVRVVLSZKHETHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3IN2O2/c12-11(13,14)5-19-4-3-7-16-9(6-1-2-6)8(15)10(18)17-7/h6H,1-5H2,(H,16,17,18).
What are the key properties of 4-cyclopropyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
4-cyclopropyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 388.13 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).