N-[1-[6-[chloro(dimethylamino)phosphoryl]oxy-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide

C36H35ClN5O5P — CID 139480590

IUPACN-[1-[6-[chloro(dimethylamino)phosphoryl]oxy-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCN(C)P(=O)(Cl)OC1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC(n2ccc(NC(=O)c3ccccc3)nc2=O)O1
InChIInChI=1S/C36H35ClN5O5P/c1-40(2)48(37,45)47-33-26-41(25-32(46-33)42-24-23-31(39-35(42)44)38-34(43)27-15-7-3-8-16-27)36(28-17-9-4-10-18-28,29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-24,32-33H,25-26H2,1-2H3,(H,38,39,43,44)
InChIKeyYNYXNTLYFLALRV-UHFFFAOYSA-N
MW684.13 g/mol
LogP6.57
Rot. Bonds10

About N-[1-[6-[chloro(dimethylamino)phosphoryl]oxy-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[6-[chloro(dimethylamino)phosphoryl]oxy-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 139480590) has the molecular formula C36H35ClN5O5P and a molecular weight of 684.13 g/mol. Its IUPAC name is N-[1-[6-[chloro(dimethylamino)phosphoryl]oxy-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[6-[chloro(dimethylamino)phosphoryl]oxy-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID139480590
Molecular FormulaC36H35ClN5O5P
Molecular Weight684.13 g/mol
Exact Mass683.21
IUPAC NameN-[1-[6-[chloro(dimethylamino)phosphoryl]oxy-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCN(C)P(=O)(Cl)OC1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC(n2ccc(NC(=O)c3ccccc3)nc2=O)O1
InChIInChI=1S/C36H35ClN5O5P/c1-40(2)48(37,45)47-33-26-41(25-32(46-33)42-24-23-31(39-35(42)44)38-34(43)27-15-7-3-8-16-27)36(28-17-9-4-10-18-28,29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-24,32-33H,25-26H2,1-2H3,(H,38,39,43,44)
InChIKeyYNYXNTLYFLALRV-UHFFFAOYSA-N
XLogP6.57
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.13
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methylphosphonic acid
CID 166099176
N-[1-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-methylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 135295878
1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione;N-[1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[9-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide;methane
CID 157076337
N-[1-[(2R,6S)-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 138958504
[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methylphosphonic acid
CID 166099186
N-[1-[(2R,6S)-4-[bis(4-methoxyphenyl)-phenylmethyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 167312655
N-[1-[(2R,4S,5S)-4-hydroxy-5-[(1S)-1-methoxy-1-methylperoxy-2,2,2-triphenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 99650389
N-[1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 678698
N-[1-[(2S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093414
N-[1-[(2R,5R)-4-hydroxy-5-(2-oxopropyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 57135950
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] phosphate
CID 134885514
N-[1-[(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]benzamide
CID 171341738

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[chloro(dimethylamino)phosphoryl]oxy-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[6-[chloro(dimethylamino)phosphoryl]oxy-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 139480590) is N-[1-[6-[chloro(dimethylamino)phosphoryl]oxy-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[6-[chloro(dimethylamino)phosphoryl]oxy-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[6-[chloro(dimethylamino)phosphoryl]oxy-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide is CN(C)P(=O)(Cl)OC1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC(n2ccc(NC(=O)c3ccccc3)nc2=O)O1.
What is the InChIKey of N-[1-[6-[chloro(dimethylamino)phosphoryl]oxy-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is YNYXNTLYFLALRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN5O5P/c1-40(2)48(37,45)47-33-26-41(25-32(46-33)42-24-23-31(39-35(42)44)38-34(43)27-15-7-3-8-16-27)36(28-17-9-4-10-18-28,29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-24,32-33H,25-26H2,1-2H3,(H,38,39,43,44).
What are the key properties of N-[1-[6-[chloro(dimethylamino)phosphoryl]oxy-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[6-[chloro(dimethylamino)phosphoryl]oxy-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 684.13 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[chloro(dimethylamino)phosphoryl]oxy-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 139480590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).