N,N-dibenzyl-N'-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]methanimidamide

C24H26N4O3 — CID 515061

IUPACN,N-dibenzyl-N'-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]methanimidamide
SMILESO=c1nc(/N=C/N(Cc2ccccc2)Cc2ccccc2)ccn1[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C24H26N4O3/c29-17-21-11-12-23(31-21)28-14-13-22(26-24(28)30)25-18-27(15-19-7-3-1-4-8-19)16-20-9-5-2-6-10-20/h1-10,13-14,18,21,23,29H,11-12,15-17H2/b25-18+/t21-,23+/m0/s1
InChIKeyVHNITFNIJSBSIS-KLDSZTKKSA-N
MW418.50 g/mol
LogP3.28
Rot. Bonds8

About N,N-dibenzyl-N'-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]methanimidamide

N,N-dibenzyl-N'-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]methanimidamide (PubChem CID 515061) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is N,N-dibenzyl-N'-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]methanimidamide.

Molecular Properties

Compound NameN,N-dibenzyl-N'-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]methanimidamide
PubChem CID515061
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC NameN,N-dibenzyl-N'-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]methanimidamide
SMILESO=c1nc(/N=C/N(Cc2ccccc2)Cc2ccccc2)ccn1[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C24H26N4O3/c29-17-21-11-12-23(31-21)28-14-13-22(26-24(28)30)25-18-27(15-19-7-3-1-4-8-19)16-20-9-5-2-6-10-20/h1-10,13-14,18,21,23,29H,11-12,15-17H2/b25-18+/t21-,23+/m0/s1
InChIKeyVHNITFNIJSBSIS-KLDSZTKKSA-N
XLogP3.28
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-dibenzyl-N'-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]methanimidamide?
The IUPAC name of N,N-dibenzyl-N'-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]methanimidamide (CID 515061) is N,N-dibenzyl-N'-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]methanimidamide.
What is the SMILES notation for N,N-dibenzyl-N'-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]methanimidamide?
The canonical SMILES for N,N-dibenzyl-N'-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]methanimidamide is O=c1nc(/N=C/N(Cc2ccccc2)Cc2ccccc2)ccn1[C@H]1CC[C@@H](CO)O1.
What is the InChIKey of N,N-dibenzyl-N'-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]methanimidamide?
The InChIKey is VHNITFNIJSBSIS-KLDSZTKKSA-N. The full InChI is InChI=1S/C24H26N4O3/c29-17-21-11-12-23(31-21)28-14-13-22(26-24(28)30)25-18-27(15-19-7-3-1-4-8-19)16-20-9-5-2-6-10-20/h1-10,13-14,18,21,23,29H,11-12,15-17H2/b25-18+/t21-,23+/m0/s1.
What are the key properties of N,N-dibenzyl-N'-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]methanimidamide?
N,N-dibenzyl-N'-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]methanimidamide has a molecular weight of 418.50 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-N'-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]methanimidamide is sourced from PubChem (CID 515061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).