1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-(2,6-dimethyl-3-pyridinyl)-2-oxoethyl]pyrimidin-2-one

C18H19F2N3O5 — CID 162205815

IUPAC1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-(2,6-dimethyl-3-pyridinyl)-2-oxoethyl]pyrimidin-2-one
SMILESCc1ccc(C(=O)Cc2ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)c(C)n1
InChIInChI=1S/C18H19F2N3O5/c1-9-3-4-12(10(2)21-9)13(25)7-11-5-6-23(17(27)22-11)16-18(19,20)15(26)14(8-24)28-16/h3-6,14-16,24,26H,7-8H2,1-2H3/t14-,15-,16-/m1/s1
InChIKeyZSEDHMZWRSLCDU-BZUAXINKSA-N
MW395.36 g/mol
LogP0.57
Rot. Bonds5

About 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-(2,6-dimethyl-3-pyridinyl)-2-oxoethyl]pyrimidin-2-one

1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-(2,6-dimethyl-3-pyridinyl)-2-oxoethyl]pyrimidin-2-one (PubChem CID 162205815) has the molecular formula C18H19F2N3O5 and a molecular weight of 395.36 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-(2,6-dimethyl-3-pyridinyl)-2-oxoethyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-(2,6-dimethyl-3-pyridinyl)-2-oxoethyl]pyrimidin-2-one
PubChem CID162205815
Molecular FormulaC18H19F2N3O5
Molecular Weight395.36 g/mol
Exact Mass395.13
IUPAC Name1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-(2,6-dimethyl-3-pyridinyl)-2-oxoethyl]pyrimidin-2-one
SMILESCc1ccc(C(=O)Cc2ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)c(C)n1
InChIInChI=1S/C18H19F2N3O5/c1-9-3-4-12(10(2)21-9)13(25)7-11-5-6-23(17(27)22-11)16-18(19,20)15(26)14(8-24)28-16/h3-6,14-16,24,26H,7-8H2,1-2H3/t14-,15-,16-/m1/s1
InChIKeyZSEDHMZWRSLCDU-BZUAXINKSA-N
XLogP0.57
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-(2,6-dimethyl-3-pyridinyl)-2-oxoethyl]pyrimidin-2-one with MolForge

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Related Compounds

1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-oxo-2-(6-phenyl-2-pyridinyl)ethyl]pyrimidin-2-one
CID 162204381
3-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methylpyridine-2-carboxamide
CID 175968060
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 155928654
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methylpyridine-3-carboxamide
CID 151650088
4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;1-[(2R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one
CID 158144637
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
CID 126624703
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3,4-trimethoxybenzamide
CID 90153574
(7-methoxy-5-methyl-1-benzofuran-2-yl)methyl 2-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate
CID 149459348

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-(2,6-dimethyl-3-pyridinyl)-2-oxoethyl]pyrimidin-2-one?
The IUPAC name of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-(2,6-dimethyl-3-pyridinyl)-2-oxoethyl]pyrimidin-2-one (CID 162205815) is 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-(2,6-dimethyl-3-pyridinyl)-2-oxoethyl]pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-(2,6-dimethyl-3-pyridinyl)-2-oxoethyl]pyrimidin-2-one?
The canonical SMILES for 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-(2,6-dimethyl-3-pyridinyl)-2-oxoethyl]pyrimidin-2-one is Cc1ccc(C(=O)Cc2ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)c(C)n1.
What is the InChIKey of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-(2,6-dimethyl-3-pyridinyl)-2-oxoethyl]pyrimidin-2-one?
The InChIKey is ZSEDHMZWRSLCDU-BZUAXINKSA-N. The full InChI is InChI=1S/C18H19F2N3O5/c1-9-3-4-12(10(2)21-9)13(25)7-11-5-6-23(17(27)22-11)16-18(19,20)15(26)14(8-24)28-16/h3-6,14-16,24,26H,7-8H2,1-2H3/t14-,15-,16-/m1/s1.
What are the key properties of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-(2,6-dimethyl-3-pyridinyl)-2-oxoethyl]pyrimidin-2-one?
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-(2,6-dimethyl-3-pyridinyl)-2-oxoethyl]pyrimidin-2-one has a molecular weight of 395.36 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-(2,6-dimethyl-3-pyridinyl)-2-oxoethyl]pyrimidin-2-one is sourced from PubChem (CID 162205815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).