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

C21H20N4O3S — CID 515056

IUPACN'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-diphenylmethanimidamide
SMILESO=c1nc(/N=C/N(c2ccccc2)c2ccccc2)ccn1[C@@H]1CS[C@H](CO)O1
InChIInChI=1S/C21H20N4O3S/c26-13-20-28-19(14-29-20)24-12-11-18(23-21(24)27)22-15-25(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,15,19-20,26H,13-14H2/b22-15+/t19-,20+/m0/s1
InChIKeyDRTSKXIACMMAPR-KASXZYKHSA-N
MW408.48 g/mol
LogP3.32
Rot. Bonds6

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

N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-diphenylmethanimidamide (PubChem CID 515056) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-diphenylmethanimidamide.

Molecular Properties

Compound NameN'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-diphenylmethanimidamide
PubChem CID515056
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-diphenylmethanimidamide
SMILESO=c1nc(/N=C/N(c2ccccc2)c2ccccc2)ccn1[C@@H]1CS[C@H](CO)O1
InChIInChI=1S/C21H20N4O3S/c26-13-20-28-19(14-29-20)24-12-11-18(23-21(24)27)22-15-25(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,15,19-20,26H,13-14H2/b22-15+/t19-,20+/m0/s1
InChIKeyDRTSKXIACMMAPR-KASXZYKHSA-N
XLogP3.32
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.32
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'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-diphenylmethanimidamide?
The IUPAC name of N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-diphenylmethanimidamide (CID 515056) is N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-diphenylmethanimidamide.
What is the SMILES notation for N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-diphenylmethanimidamide?
The canonical SMILES for N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-diphenylmethanimidamide is O=c1nc(/N=C/N(c2ccccc2)c2ccccc2)ccn1[C@@H]1CS[C@H](CO)O1.
What is the InChIKey of N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-diphenylmethanimidamide?
The InChIKey is DRTSKXIACMMAPR-KASXZYKHSA-N. The full InChI is InChI=1S/C21H20N4O3S/c26-13-20-28-19(14-29-20)24-12-11-18(23-21(24)27)22-15-25(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,15,19-20,26H,13-14H2/b22-15+/t19-,20+/m0/s1.
What are the key properties of N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-diphenylmethanimidamide?
N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-diphenylmethanimidamide has a molecular weight of 408.48 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-diphenylmethanimidamide is sourced from PubChem (CID 515056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).