3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one

C18H22F2N2O5 — CID 140855191

IUPAC3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one
SMILESCC1=CN([C@@H]2O[C@H](CO)[C@H](O)C2O)C(=O)N(CCc2ccc(F)cc2F)C1
InChIInChI=1S/C18H22F2N2O5/c1-10-7-21(5-4-11-2-3-12(19)6-13(11)20)18(26)22(8-10)17-16(25)15(24)14(9-23)27-17/h2-3,6,8,14-17,23-25H,4-5,7,9H2,1H3/t14-,15+,16?,17-/m1/s1
InChIKeyNQXMNMUFUMPCPS-FCLJQHQZSA-N
MW384.38 g/mol
LogP0.59
Rot. Bonds5

About 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one

3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one (PubChem CID 140855191) has the molecular formula C18H22F2N2O5 and a molecular weight of 384.38 g/mol. Its IUPAC name is 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one.

Molecular Properties

Compound Name3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one
PubChem CID140855191
Molecular FormulaC18H22F2N2O5
Molecular Weight384.38 g/mol
Exact Mass384.15
IUPAC Name3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one
SMILESCC1=CN([C@@H]2O[C@H](CO)[C@H](O)C2O)C(=O)N(CCc2ccc(F)cc2F)C1
InChIInChI=1S/C18H22F2N2O5/c1-10-7-21(5-4-11-2-3-12(19)6-13(11)20)18(26)22(8-10)17-16(25)15(24)14(9-23)27-17/h2-3,6,8,14-17,23-25H,4-5,7,9H2,1H3/t14-,15+,16?,17-/m1/s1
InChIKeyNQXMNMUFUMPCPS-FCLJQHQZSA-N
XLogP0.59
TPSA93.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one?
The IUPAC name of 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one (CID 140855191) is 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one.
What is the SMILES notation for 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one?
The canonical SMILES for 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one is CC1=CN([C@@H]2O[C@H](CO)[C@H](O)C2O)C(=O)N(CCc2ccc(F)cc2F)C1.
What is the InChIKey of 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one?
The InChIKey is NQXMNMUFUMPCPS-FCLJQHQZSA-N. The full InChI is InChI=1S/C18H22F2N2O5/c1-10-7-21(5-4-11-2-3-12(19)6-13(11)20)18(26)22(8-10)17-16(25)15(24)14(9-23)27-17/h2-3,6,8,14-17,23-25H,4-5,7,9H2,1H3/t14-,15+,16?,17-/m1/s1.
What are the key properties of 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one?
3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one has a molecular weight of 384.38 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one is sourced from PubChem (CID 140855191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).