N,N-bis[(4-fluorophenyl)methyl]-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide

C23H22F2N4O3S — CID 11305974

IUPACN,N-bis[(4-fluorophenyl)methyl]-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide
SMILESO=c1nc(/N=C/N(Cc2ccc(F)cc2)Cc2ccc(F)cc2)ccn1[C@H]1CS[C@@H](CO)O1
InChIInChI=1S/C23H22F2N4O3S/c24-18-5-1-16(2-6-18)11-28(12-17-3-7-19(25)8-4-17)15-26-20-9-10-29(23(31)27-20)21-14-33-22(13-30)32-21/h1-10,15,21-22,30H,11-14H2/b26-15+/t21-,22+/m1/s1
InChIKeyOZUXSKQGKSVZIE-YCTNYIMWSA-N
MW472.52 g/mol
LogP3.46
Rot. Bonds8

About N,N-bis[(4-fluorophenyl)methyl]-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide

N,N-bis[(4-fluorophenyl)methyl]-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide (PubChem CID 11305974) has the molecular formula C23H22F2N4O3S and a molecular weight of 472.52 g/mol. Its IUPAC name is N,N-bis[(4-fluorophenyl)methyl]-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide.

Molecular Properties

Compound NameN,N-bis[(4-fluorophenyl)methyl]-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide
PubChem CID11305974
Molecular FormulaC23H22F2N4O3S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC NameN,N-bis[(4-fluorophenyl)methyl]-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide
SMILESO=c1nc(/N=C/N(Cc2ccc(F)cc2)Cc2ccc(F)cc2)ccn1[C@H]1CS[C@@H](CO)O1
InChIInChI=1S/C23H22F2N4O3S/c24-18-5-1-16(2-6-18)11-28(12-17-3-7-19(25)8-4-17)15-26-20-9-10-29(23(31)27-20)21-14-33-22(13-30)32-21/h1-10,15,21-22,30H,11-14H2/b26-15+/t21-,22+/m1/s1
InChIKeyOZUXSKQGKSVZIE-YCTNYIMWSA-N
XLogP3.46
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4-fluorophenyl)methyl]-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide?
The IUPAC name of N,N-bis[(4-fluorophenyl)methyl]-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide (CID 11305974) is N,N-bis[(4-fluorophenyl)methyl]-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide.
What is the SMILES notation for N,N-bis[(4-fluorophenyl)methyl]-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide?
The canonical SMILES for N,N-bis[(4-fluorophenyl)methyl]-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide is O=c1nc(/N=C/N(Cc2ccc(F)cc2)Cc2ccc(F)cc2)ccn1[C@H]1CS[C@@H](CO)O1.
What is the InChIKey of N,N-bis[(4-fluorophenyl)methyl]-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide?
The InChIKey is OZUXSKQGKSVZIE-YCTNYIMWSA-N. The full InChI is InChI=1S/C23H22F2N4O3S/c24-18-5-1-16(2-6-18)11-28(12-17-3-7-19(25)8-4-17)15-26-20-9-10-29(23(31)27-20)21-14-33-22(13-30)32-21/h1-10,15,21-22,30H,11-14H2/b26-15+/t21-,22+/m1/s1.
What are the key properties of N,N-bis[(4-fluorophenyl)methyl]-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide?
N,N-bis[(4-fluorophenyl)methyl]-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide has a molecular weight of 472.52 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(4-fluorophenyl)methyl]-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide is sourced from PubChem (CID 11305974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).