N-[1-[(2R)-2-(diethoxyphosphorylmethoxy)-3-hydroxypropyl]-2-oxopyrimidin-4-yl]benzamide

C19H26N3O7P — CID 86333380

IUPACN-[1-[(2R)-2-(diethoxyphosphorylmethoxy)-3-hydroxypropyl]-2-oxopyrimidin-4-yl]benzamide
SMILESCCOP(=O)(CO[C@@H](CO)Cn1ccc(NC(=O)c2ccccc2)nc1=O)OCC
InChIInChI=1S/C19H26N3O7P/c1-3-28-30(26,29-4-2)14-27-16(13-23)12-22-11-10-17(21-19(22)25)20-18(24)15-8-6-5-7-9-15/h5-11,16,23H,3-4,12-14H2,1-2H3,(H,20,21,24,25)/t16-/m1/s1
InChIKeyWYJNVSZEUBNGND-MRXNPFEDSA-N
MW439.41 g/mol
LogP2.10
Rot. Bonds12

About N-[1-[(2R)-2-(diethoxyphosphorylmethoxy)-3-hydroxypropyl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R)-2-(diethoxyphosphorylmethoxy)-3-hydroxypropyl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 86333380) has the molecular formula C19H26N3O7P and a molecular weight of 439.41 g/mol. Its IUPAC name is N-[1-[(2R)-2-(diethoxyphosphorylmethoxy)-3-hydroxypropyl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R)-2-(diethoxyphosphorylmethoxy)-3-hydroxypropyl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID86333380
Molecular FormulaC19H26N3O7P
Molecular Weight439.41 g/mol
Exact Mass439.15
IUPAC NameN-[1-[(2R)-2-(diethoxyphosphorylmethoxy)-3-hydroxypropyl]-2-oxopyrimidin-4-yl]benzamide
SMILESCCOP(=O)(CO[C@@H](CO)Cn1ccc(NC(=O)c2ccccc2)nc1=O)OCC
InChIInChI=1S/C19H26N3O7P/c1-3-28-30(26,29-4-2)14-27-16(13-23)12-22-11-10-17(21-19(22)25)20-18(24)15-8-6-5-7-9-15/h5-11,16,23H,3-4,12-14H2,1-2H3,(H,20,21,24,25)/t16-/m1/s1
InChIKeyWYJNVSZEUBNGND-MRXNPFEDSA-N
XLogP2.10
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(4-benzamido-2-oxopyrimidin-1-yl)methyl]propanedioate
CID 101233783
[(2S)-1-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadec-15-enoxypropoxy)phosphinic acid
CID 158706438
ethyl 5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxypentanoate
CID 10832294
N-(2-oxo-1-trimethylsilylpyrimidin-4-yl)benzamide
CID 131851594
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;sulfane
CID 157233007
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid
CID 174487238
1-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 90429187
ethyl 4-(4-benzamido-2-oxopyrimidin-1-yl)cyclohexane-1-carboxylate
CID 168971267
4-amino-1-[2-[[(3-butoxy-2-phenylmethoxypropoxy)-(cyclohexa-1,5-dien-1-ylmethoxy)phosphoryl]methoxy]-3-hydroxypropyl]pyrimidin-2-one
CID 144706649
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxy-2-phenylmethoxypropoxy)phosphinic acid
CID 11319842
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid
CID 5272922
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-5-propanoyloxolan-3-yl] acetate
CID 141051127

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R)-2-(diethoxyphosphorylmethoxy)-3-hydroxypropyl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2R)-2-(diethoxyphosphorylmethoxy)-3-hydroxypropyl]-2-oxopyrimidin-4-yl]benzamide (CID 86333380) is N-[1-[(2R)-2-(diethoxyphosphorylmethoxy)-3-hydroxypropyl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2R)-2-(diethoxyphosphorylmethoxy)-3-hydroxypropyl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2R)-2-(diethoxyphosphorylmethoxy)-3-hydroxypropyl]-2-oxopyrimidin-4-yl]benzamide is CCOP(=O)(CO[C@@H](CO)Cn1ccc(NC(=O)c2ccccc2)nc1=O)OCC.
What is the InChIKey of N-[1-[(2R)-2-(diethoxyphosphorylmethoxy)-3-hydroxypropyl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is WYJNVSZEUBNGND-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H26N3O7P/c1-3-28-30(26,29-4-2)14-27-16(13-23)12-22-11-10-17(21-19(22)25)20-18(24)15-8-6-5-7-9-15/h5-11,16,23H,3-4,12-14H2,1-2H3,(H,20,21,24,25)/t16-/m1/s1.
What are the key properties of N-[1-[(2R)-2-(diethoxyphosphorylmethoxy)-3-hydroxypropyl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(2R)-2-(diethoxyphosphorylmethoxy)-3-hydroxypropyl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 439.41 g/mol, XLogP of 2.10, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R)-2-(diethoxyphosphorylmethoxy)-3-hydroxypropyl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 86333380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).