4-amino-1-[5-(difluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one

C12H17F2N3O3 — CID 144900839

IUPAC4-amino-1-[5-(difluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one
SMILESCCc1cn(C2CCC(CO)(C(F)F)O2)c(=O)nc1N
InChIInChI=1S/C12H17F2N3O3/c1-2-7-5-17(11(19)16-9(7)15)8-3-4-12(6-18,20-8)10(13)14/h5,8,10,18H,2-4,6H2,1H3,(H2,15,16,19)
InChIKeyBSFIOCGXGCXWGB-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.69
Rot. Bonds4

About 4-amino-1-[5-(difluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one

4-amino-1-[5-(difluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one (PubChem CID 144900839) has the molecular formula C12H17F2N3O3 and a molecular weight of 289.28 g/mol. Its IUPAC name is 4-amino-1-[5-(difluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[5-(difluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one
PubChem CID144900839
Molecular FormulaC12H17F2N3O3
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name4-amino-1-[5-(difluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one
SMILESCCc1cn(C2CCC(CO)(C(F)F)O2)c(=O)nc1N
InChIInChI=1S/C12H17F2N3O3/c1-2-7-5-17(11(19)16-9(7)15)8-3-4-12(6-18,20-8)10(13)14/h5,8,10,18H,2-4,6H2,1H3,(H2,15,16,19)
InChIKeyBSFIOCGXGCXWGB-UHFFFAOYSA-N
XLogP0.69
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-fluoro-1-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;cyclopropane
CID 169190517
4-amino-5-fluoro-1-[(2R,5S)-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 169190403
4-amino-1-[5-(difluoromethyl)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 144900272
4-amino-5-ethyl-1-[(2R,3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 66777545
4-amino-1-[(2R,5S)-5-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 70966115
4-amino-5-fluoro-1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidin-2-one
CID 25269718
1-[(2S,5S)-5-(difluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1,3-diazinane-2,4-dione
CID 10379018
4-amino-1-[5-(2-hydroxyethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidin-2-one
CID 139418555
4-amino-1-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 142192946
4-amino-1-[(2R,5S)-5-(hydroxymethyl)-5-propyloxolan-2-yl]pyrimidin-2-one
CID 138526614
2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid
CID 54053326
1-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 138485351

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-(difluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[5-(difluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one (CID 144900839) is 4-amino-1-[5-(difluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[5-(difluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[5-(difluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one is CCc1cn(C2CCC(CO)(C(F)F)O2)c(=O)nc1N.
What is the InChIKey of 4-amino-1-[5-(difluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one?
The InChIKey is BSFIOCGXGCXWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O3/c1-2-7-5-17(11(19)16-9(7)15)8-3-4-12(6-18,20-8)10(13)14/h5,8,10,18H,2-4,6H2,1H3,(H2,15,16,19).
What are the key properties of 4-amino-1-[5-(difluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one?
4-amino-1-[5-(difluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one has a molecular weight of 289.28 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[5-(difluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one is sourced from PubChem (CID 144900839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).