4-amino-1-[(2R,3S,4S,5R)-5-(difluoromethyl)-5-ethyl-3-hydroxy-4-methyloxolan-2-yl]pyrimidin-2-one

C12H17F2N3O3 — CID 118300189

IUPAC4-amino-1-[(2R,3S,4S,5R)-5-(difluoromethyl)-5-ethyl-3-hydroxy-4-methyloxolan-2-yl]pyrimidin-2-one
SMILESCC[C@@]1(C(F)F)O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1C
InChIInChI=1S/C12H17F2N3O3/c1-3-12(10(13)14)6(2)8(18)9(20-12)17-5-4-7(15)16-11(17)19/h4-6,8-10,18H,3H2,1-2H3,(H2,15,16,19)/t6-,8-,9+,12+/m0/s1
InChIKeySJMUAJYZRKDQGB-FNQQPIMXSA-N
MW289.28 g/mol
LogP0.77
Rot. Bonds3

About 4-amino-1-[(2R,3S,4S,5R)-5-(difluoromethyl)-5-ethyl-3-hydroxy-4-methyloxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3S,4S,5R)-5-(difluoromethyl)-5-ethyl-3-hydroxy-4-methyloxolan-2-yl]pyrimidin-2-one (PubChem CID 118300189) has the molecular formula C12H17F2N3O3 and a molecular weight of 289.28 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4S,5R)-5-(difluoromethyl)-5-ethyl-3-hydroxy-4-methyloxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4S,5R)-5-(difluoromethyl)-5-ethyl-3-hydroxy-4-methyloxolan-2-yl]pyrimidin-2-one
PubChem CID118300189
Molecular FormulaC12H17F2N3O3
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name4-amino-1-[(2R,3S,4S,5R)-5-(difluoromethyl)-5-ethyl-3-hydroxy-4-methyloxolan-2-yl]pyrimidin-2-one
SMILESCC[C@@]1(C(F)F)O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1C
InChIInChI=1S/C12H17F2N3O3/c1-3-12(10(13)14)6(2)8(18)9(20-12)17-5-4-7(15)16-11(17)19/h4-6,8-10,18H,3H2,1-2H3,(H2,15,16,19)/t6-,8-,9+,12+/m0/s1
InChIKeySJMUAJYZRKDQGB-FNQQPIMXSA-N
XLogP0.77
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-amino-1-[(2R,3S,4S,5R)-5-(difluoromethyl)-5-ethyl-3-hydroxy-4-methyloxolan-2-yl]pyrimidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-amino-1-[(2R,3S,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one
CID 121430258
4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677597
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 118302527
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 162594800
4-amino-1-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 163968388
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-propyloxolan-2-yl]pyrimidin-2-one
CID 23519668
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]pyrimidin-2-one
CID 66725496
1-[5-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
CID 22677602
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(E)-prop-1-enyl]oxolan-2-yl]pyrimidin-2-one
CID 23519674
4-amino-1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-2-one
CID 160719879
4-amino-1-[(2R,3R,4R,5R)-3-chloro-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one
CID 126759285
4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 78137269

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-5-(difluoromethyl)-5-ethyl-3-hydroxy-4-methyloxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-5-(difluoromethyl)-5-ethyl-3-hydroxy-4-methyloxolan-2-yl]pyrimidin-2-one (CID 118300189) is 4-amino-1-[(2R,3S,4S,5R)-5-(difluoromethyl)-5-ethyl-3-hydroxy-4-methyloxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,4S,5R)-5-(difluoromethyl)-5-ethyl-3-hydroxy-4-methyloxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,4S,5R)-5-(difluoromethyl)-5-ethyl-3-hydroxy-4-methyloxolan-2-yl]pyrimidin-2-one is CC[C@@]1(C(F)F)O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1C.
What is the InChIKey of 4-amino-1-[(2R,3S,4S,5R)-5-(difluoromethyl)-5-ethyl-3-hydroxy-4-methyloxolan-2-yl]pyrimidin-2-one?
The InChIKey is SJMUAJYZRKDQGB-FNQQPIMXSA-N. The full InChI is InChI=1S/C12H17F2N3O3/c1-3-12(10(13)14)6(2)8(18)9(20-12)17-5-4-7(15)16-11(17)19/h4-6,8-10,18H,3H2,1-2H3,(H2,15,16,19)/t6-,8-,9+,12+/m0/s1.
What are the key properties of 4-amino-1-[(2R,3S,4S,5R)-5-(difluoromethyl)-5-ethyl-3-hydroxy-4-methyloxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3S,4S,5R)-5-(difluoromethyl)-5-ethyl-3-hydroxy-4-methyloxolan-2-yl]pyrimidin-2-one has a molecular weight of 289.28 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4S,5R)-5-(difluoromethyl)-5-ethyl-3-hydroxy-4-methyloxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 118300189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).