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

C25H28N4O3S — CID 11465449

IUPACN'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis[(4-methylphenyl)methyl]methanimidamide
SMILESCc1ccc(CN(/C=N/c2ccn([C@H]3CS[C@@H](CO)O3)c(=O)n2)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C25H28N4O3S/c1-18-3-7-20(8-4-18)13-28(14-21-9-5-19(2)6-10-21)17-26-22-11-12-29(25(31)27-22)23-16-33-24(15-30)32-23/h3-12,17,23-24,30H,13-16H2,1-2H3/b26-17+/t23-,24+/m1/s1
InChIKeyDBPFPVQLHWMNQN-SEVWNOFWSA-N
MW464.59 g/mol
LogP3.80
Rot. Bonds8

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

N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis[(4-methylphenyl)methyl]methanimidamide (PubChem CID 11465449) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis[(4-methylphenyl)methyl]methanimidamide.

Molecular Properties

Compound NameN'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis[(4-methylphenyl)methyl]methanimidamide
PubChem CID11465449
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC NameN'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis[(4-methylphenyl)methyl]methanimidamide
SMILESCc1ccc(CN(/C=N/c2ccn([C@H]3CS[C@@H](CO)O3)c(=O)n2)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C25H28N4O3S/c1-18-3-7-20(8-4-18)13-28(14-21-9-5-19(2)6-10-21)17-26-22-11-12-29(25(31)27-22)23-16-33-24(15-30)32-23/h3-12,17,23-24,30H,13-16H2,1-2H3/b26-17+/t23-,24+/m1/s1
InChIKeyDBPFPVQLHWMNQN-SEVWNOFWSA-N
XLogP3.80
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.80
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-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis[(4-methylphenyl)methyl]methanimidamide?
The IUPAC name of N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis[(4-methylphenyl)methyl]methanimidamide (CID 11465449) is N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis[(4-methylphenyl)methyl]methanimidamide.
What is the SMILES notation for N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis[(4-methylphenyl)methyl]methanimidamide?
The canonical SMILES for N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis[(4-methylphenyl)methyl]methanimidamide is Cc1ccc(CN(/C=N/c2ccn([C@H]3CS[C@@H](CO)O3)c(=O)n2)Cc2ccc(C)cc2)cc1.
What is the InChIKey of N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis[(4-methylphenyl)methyl]methanimidamide?
The InChIKey is DBPFPVQLHWMNQN-SEVWNOFWSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-18-3-7-20(8-4-18)13-28(14-21-9-5-19(2)6-10-21)17-26-22-11-12-29(25(31)27-22)23-16-33-24(15-30)32-23/h3-12,17,23-24,30H,13-16H2,1-2H3/b26-17+/t23-,24+/m1/s1.
What are the key properties of N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis[(4-methylphenyl)methyl]methanimidamide?
N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis[(4-methylphenyl)methyl]methanimidamide has a molecular weight of 464.59 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis[(4-methylphenyl)methyl]methanimidamide is sourced from PubChem (CID 11465449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).