3-[(3,3-difluorocyclohexyl)methyl]-5-iodo-2-methylpyrimidin-4-one

C12H15F2IN2O — CID 114224991

IUPAC3-[(3,3-difluorocyclohexyl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CC1CCCC(F)(F)C1
InChIInChI=1S/C12H15F2IN2O/c1-8-16-6-10(15)11(18)17(8)7-9-3-2-4-12(13,14)5-9/h6,9H,2-5,7H2,1H3
InChIKeyLKXFPUKEYCKJFW-UHFFFAOYSA-N
MW368.17 g/mol
LogP2.98
Rot. Bonds2

About 3-[(3,3-difluorocyclohexyl)methyl]-5-iodo-2-methylpyrimidin-4-one

3-[(3,3-difluorocyclohexyl)methyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 114224991) has the molecular formula C12H15F2IN2O and a molecular weight of 368.17 g/mol. Its IUPAC name is 3-[(3,3-difluorocyclohexyl)methyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(3,3-difluorocyclohexyl)methyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID114224991
Molecular FormulaC12H15F2IN2O
Molecular Weight368.17 g/mol
Exact Mass368.02
IUPAC Name3-[(3,3-difluorocyclohexyl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CC1CCCC(F)(F)C1
InChIInChI=1S/C12H15F2IN2O/c1-8-16-6-10(15)11(18)17(8)7-9-3-2-4-12(13,14)5-9/h6,9H,2-5,7H2,1H3
InChIKeyLKXFPUKEYCKJFW-UHFFFAOYSA-N
XLogP2.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.17
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one
CID 114224990
6-Chloro-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one
CID 114224996
3-(Cyclohexylmethyl)-5-iodopyrimidin-4-one
CID 66308836
3-(Cyclopentylmethyl)-5-iodo-2-methylpyrimidin-4-one
CID 66339816
5-Iodo-2-methyl-3-(2-methylpentyl)pyrimidin-4-one
CID 66339832
3-(2-Ethylhexyl)-5-iodo-2-methylpyrimidin-4-one
CID 66341610
5-Iodo-2-methyl-3-(4-methylpentyl)pyrimidin-4-one
CID 83161302

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-difluorocyclohexyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(3,3-difluorocyclohexyl)methyl]-5-iodo-2-methylpyrimidin-4-one (CID 114224991) is 3-[(3,3-difluorocyclohexyl)methyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(3,3-difluorocyclohexyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(3,3-difluorocyclohexyl)methyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CC1CCCC(F)(F)C1.
What is the InChIKey of 3-[(3,3-difluorocyclohexyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is LKXFPUKEYCKJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2IN2O/c1-8-16-6-10(15)11(18)17(8)7-9-3-2-4-12(13,14)5-9/h6,9H,2-5,7H2,1H3.
What are the key properties of 3-[(3,3-difluorocyclohexyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
3-[(3,3-difluorocyclohexyl)methyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 368.17 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-difluorocyclohexyl)methyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 114224991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).