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

C11H14F3IN2O2 — CID 136890457

IUPAC5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)Cc1nc(COCC(F)(F)F)[nH]c(=O)c1I
InChIInChI=1S/C11H14F3IN2O2/c1-6(2)3-7-9(15)10(18)17-8(16-7)4-19-5-11(12,13)14/h6H,3-5H2,1-2H3,(H,16,17,18)
InChIKeyDUBHADMBXARXNA-UHFFFAOYSA-N
MW390.14 g/mol
LogP2.65
Rot. Bonds5

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

5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890457) has the molecular formula C11H14F3IN2O2 and a molecular weight of 390.14 g/mol. Its IUPAC name is 5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890457
Molecular FormulaC11H14F3IN2O2
Molecular Weight390.14 g/mol
Exact Mass390.01
IUPAC Name5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)Cc1nc(COCC(F)(F)F)[nH]c(=O)c1I
InChIInChI=1S/C11H14F3IN2O2/c1-6(2)3-7-9(15)10(18)17-8(16-7)4-19-5-11(12,13)14/h6H,3-5H2,1-2H3,(H,16,17,18)
InChIKeyDUBHADMBXARXNA-UHFFFAOYSA-N
XLogP2.65
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.14
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-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-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890409

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890457) is 5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is CC(C)Cc1nc(COCC(F)(F)F)[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is DUBHADMBXARXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3IN2O2/c1-6(2)3-7-9(15)10(18)17-8(16-7)4-19-5-11(12,13)14/h6H,3-5H2,1-2H3,(H,16,17,18).
What are the key properties of 5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 390.14 g/mol, XLogP of 2.65, 5 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-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).