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

C21H18F2N4O3S — CID 515058

IUPACN,N-bis(4-fluorophenyl)-N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide
SMILESO=c1nc(/N=C/N(c2ccc(F)cc2)c2ccc(F)cc2)ccn1[C@@H]1CS[C@H](CO)O1
InChIInChI=1S/C21H18F2N4O3S/c22-14-1-5-16(6-2-14)27(17-7-3-15(23)4-8-17)13-24-18-9-10-26(21(29)25-18)19-12-31-20(11-28)30-19/h1-10,13,19-20,28H,11-12H2/b24-13+/t19-,20+/m0/s1
InChIKeyQYGGXGWUPOWLIV-OAHXUYNSSA-N
MW444.46 g/mol
LogP3.60
Rot. Bonds6

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

N,N-bis(4-fluorophenyl)-N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide (PubChem CID 515058) has the molecular formula C21H18F2N4O3S and a molecular weight of 444.46 g/mol. Its IUPAC name is N,N-bis(4-fluorophenyl)-N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide.

Molecular Properties

Compound NameN,N-bis(4-fluorophenyl)-N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide
PubChem CID515058
Molecular FormulaC21H18F2N4O3S
Molecular Weight444.46 g/mol
Exact Mass444.11
IUPAC NameN,N-bis(4-fluorophenyl)-N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide
SMILESO=c1nc(/N=C/N(c2ccc(F)cc2)c2ccc(F)cc2)ccn1[C@@H]1CS[C@H](CO)O1
InChIInChI=1S/C21H18F2N4O3S/c22-14-1-5-16(6-2-14)27(17-7-3-15(23)4-8-17)13-24-18-9-10-26(21(29)25-18)19-12-31-20(11-28)30-19/h1-10,13,19-20,28H,11-12H2/b24-13+/t19-,20+/m0/s1
InChIKeyQYGGXGWUPOWLIV-OAHXUYNSSA-N
XLogP3.60
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.60
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)-N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide?
The IUPAC name of N,N-bis(4-fluorophenyl)-N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide (CID 515058) is N,N-bis(4-fluorophenyl)-N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide.
What is the SMILES notation for N,N-bis(4-fluorophenyl)-N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide?
The canonical SMILES for N,N-bis(4-fluorophenyl)-N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide is O=c1nc(/N=C/N(c2ccc(F)cc2)c2ccc(F)cc2)ccn1[C@@H]1CS[C@H](CO)O1.
What is the InChIKey of N,N-bis(4-fluorophenyl)-N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide?
The InChIKey is QYGGXGWUPOWLIV-OAHXUYNSSA-N. The full InChI is InChI=1S/C21H18F2N4O3S/c22-14-1-5-16(6-2-14)27(17-7-3-15(23)4-8-17)13-24-18-9-10-26(21(29)25-18)19-12-31-20(11-28)30-19/h1-10,13,19-20,28H,11-12H2/b24-13+/t19-,20+/m0/s1.
What are the key properties of N,N-bis(4-fluorophenyl)-N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide?
N,N-bis(4-fluorophenyl)-N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide has a molecular weight of 444.46 g/mol, XLogP of 3.60, 6 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)-N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide is sourced from PubChem (CID 515058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).