4-acetyl-N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]benzamide

C21H22N4O5 — CID 121487041

IUPAC4-acetyl-N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]benzamide
SMILESCC(=O)c1ccc(C(=O)NCC#Cc2cn([C@H]3CC[C@@H](CO)O3)c(=O)nc2N)cc1
InChIInChI=1S/C21H22N4O5/c1-13(27)14-4-6-15(7-5-14)20(28)23-10-2-3-16-11-25(21(29)24-19(16)22)18-9-8-17(12-26)30-18/h4-7,11,17-18,26H,8-10,12H2,1H3,(H,23,28)(H2,22,24,29)/t17-,18+/m0/s1
InChIKeyZTEYDSWVYUJPDE-ZWKOTPCHSA-N
MW410.43 g/mol
LogP0.48
Rot. Bonds5

About 4-acetyl-N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]benzamide

4-acetyl-N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]benzamide (PubChem CID 121487041) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 4-acetyl-N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]benzamide.

Molecular Properties

Compound Name4-acetyl-N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]benzamide
PubChem CID121487041
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name4-acetyl-N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]benzamide
SMILESCC(=O)c1ccc(C(=O)NCC#Cc2cn([C@H]3CC[C@@H](CO)O3)c(=O)nc2N)cc1
InChIInChI=1S/C21H22N4O5/c1-13(27)14-4-6-15(7-5-14)20(28)23-10-2-3-16-11-25(21(29)24-19(16)22)18-9-8-17(12-26)30-18/h4-7,11,17-18,26H,8-10,12H2,1H3,(H,23,28)(H2,22,24,29)/t17-,18+/m0/s1
InChIKeyZTEYDSWVYUJPDE-ZWKOTPCHSA-N
XLogP0.48
TPSA136.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 14630106
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54143614
[[(2S,5R)-5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487847
4-amino-5-[3-(2-aminoethoxy)prop-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphoric acid
CID 173190875
4-amino-1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 71158798
N-[2-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-2-formylbenzamide
CID 18661133
[5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 10233303
4-N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide
CID 166130822
4-amino-5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethane
CID 160959975
4-amino-1-[(6S)-6-(hydroxymethyl)oxan-2-yl]-5-methylpyrimidin-2-one
CID 171505178
4-ethyl-N-[5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10193746
N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-1-ynyl]-2,2,2-trifluoroacetamide
CID 57033394

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]benzamide?
The IUPAC name of 4-acetyl-N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]benzamide (CID 121487041) is 4-acetyl-N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]benzamide.
What is the SMILES notation for 4-acetyl-N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]benzamide?
The canonical SMILES for 4-acetyl-N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]benzamide is CC(=O)c1ccc(C(=O)NCC#Cc2cn([C@H]3CC[C@@H](CO)O3)c(=O)nc2N)cc1.
What is the InChIKey of 4-acetyl-N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]benzamide?
The InChIKey is ZTEYDSWVYUJPDE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-13(27)14-4-6-15(7-5-14)20(28)23-10-2-3-16-11-25(21(29)24-19(16)22)18-9-8-17(12-26)30-18/h4-7,11,17-18,26H,8-10,12H2,1H3,(H,23,28)(H2,22,24,29)/t17-,18+/m0/s1.
What are the key properties of 4-acetyl-N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]benzamide?
4-acetyl-N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]benzamide has a molecular weight of 410.43 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]benzamide is sourced from PubChem (CID 121487041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).