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

C23H24N4O3S — CID 515059

IUPACN'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis(4-methylphenyl)methanimidamide
SMILESCc1ccc(N(/C=N/c2ccn([C@@H]3CS[C@H](CO)O3)c(=O)n2)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H24N4O3S/c1-16-3-7-18(8-4-16)27(19-9-5-17(2)6-10-19)15-24-20-11-12-26(23(29)25-20)21-14-31-22(13-28)30-21/h3-12,15,21-22,28H,13-14H2,1-2H3/b24-15+/t21-,22+/m0/s1
InChIKeyKSOPLBGTHVWPGH-PFVGNDRKSA-N
MW436.54 g/mol
LogP3.94
Rot. Bonds6

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

N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis(4-methylphenyl)methanimidamide (PubChem CID 515059) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis(4-methylphenyl)methanimidamide.

Molecular Properties

Compound NameN'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis(4-methylphenyl)methanimidamide
PubChem CID515059
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC NameN'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis(4-methylphenyl)methanimidamide
SMILESCc1ccc(N(/C=N/c2ccn([C@@H]3CS[C@H](CO)O3)c(=O)n2)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H24N4O3S/c1-16-3-7-18(8-4-16)27(19-9-5-17(2)6-10-19)15-24-20-11-12-26(23(29)25-20)21-14-31-22(13-28)30-21/h3-12,15,21-22,28H,13-14H2,1-2H3/b24-15+/t21-,22+/m0/s1
InChIKeyKSOPLBGTHVWPGH-PFVGNDRKSA-N
XLogP3.94
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.94
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-bis(4-methylphenyl)methanimidamide?
The IUPAC name of N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis(4-methylphenyl)methanimidamide (CID 515059) is N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis(4-methylphenyl)methanimidamide.
What is the SMILES notation for N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis(4-methylphenyl)methanimidamide?
The canonical SMILES for N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis(4-methylphenyl)methanimidamide is Cc1ccc(N(/C=N/c2ccn([C@@H]3CS[C@H](CO)O3)c(=O)n2)c2ccc(C)cc2)cc1.
What is the InChIKey of N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis(4-methylphenyl)methanimidamide?
The InChIKey is KSOPLBGTHVWPGH-PFVGNDRKSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-16-3-7-18(8-4-16)27(19-9-5-17(2)6-10-19)15-24-20-11-12-26(23(29)25-20)21-14-31-22(13-28)30-21/h3-12,15,21-22,28H,13-14H2,1-2H3/b24-15+/t21-,22+/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-bis(4-methylphenyl)methanimidamide?
N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis(4-methylphenyl)methanimidamide has a molecular weight of 436.54 g/mol, XLogP of 3.94, 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-bis(4-methylphenyl)methanimidamide is sourced from PubChem (CID 515059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).