5-[2-[4-(dimethylamino)phenyl]ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C19H21N3O5 — CID 101060454

IUPAC5-[2-[4-(dimethylamino)phenyl]ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCN(C)c1ccc(C#Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C19H21N3O5/c1-21(2)14-7-4-12(5-8-14)3-6-13-10-22(19(26)20-18(13)25)17-9-15(24)16(11-23)27-17/h4-5,7-8,10,15-17,23-24H,9,11H2,1-2H3,(H,20,25,26)/t15-,16+,17+/m0/s1
InChIKeyRSXYQVGVHRJAAS-GVDBMIGSSA-N
MW371.39 g/mol
LogP-0.36
Rot. Bonds3

About 5-[2-[4-(dimethylamino)phenyl]ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-[2-[4-(dimethylamino)phenyl]ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 101060454) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 5-[2-[4-(dimethylamino)phenyl]ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[4-(dimethylamino)phenyl]ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID101060454
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name5-[2-[4-(dimethylamino)phenyl]ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCN(C)c1ccc(C#Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C19H21N3O5/c1-21(2)14-7-4-12(5-8-14)3-6-13-10-22(19(26)20-18(13)25)17-9-15(24)16(11-23)27-17/h4-5,7-8,10,15-17,23-24H,9,11H2,1-2H3,(H,20,25,26)/t15-,16+,17+/m0/s1
InChIKeyRSXYQVGVHRJAAS-GVDBMIGSSA-N
XLogP-0.36
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)pyrimidine-2,4-dione
CID 91248561
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethynyl)pyrimidine-2,4-dione
CID 11588933
5-[3-(dimethylamino)prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102123073
5-[3-[6-(dimethylamino)naphthalen-2-yl]-3-oxoprop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102403758
ethane;2-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethynyl thiohypoiodite
CID 144630074
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-sulfanylprop-1-ynyl)pyrimidine-2,4-dione
CID 57258638
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)pyrimidine-2,4-dione
CID 121487508
5-(3,3-diethoxyprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121487299
5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 173248118
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
5-hepta-1,6-diynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102403818

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(dimethylamino)phenyl]ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-[2-[4-(dimethylamino)phenyl]ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 101060454) is 5-[2-[4-(dimethylamino)phenyl]ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-[4-(dimethylamino)phenyl]ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-[4-(dimethylamino)phenyl]ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CN(C)c1ccc(C#Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 5-[2-[4-(dimethylamino)phenyl]ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is RSXYQVGVHRJAAS-GVDBMIGSSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-21(2)14-7-4-12(5-8-14)3-6-13-10-22(19(26)20-18(13)25)17-9-15(24)16(11-23)27-17/h4-5,7-8,10,15-17,23-24H,9,11H2,1-2H3,(H,20,25,26)/t15-,16+,17+/m0/s1.
What are the key properties of 5-[2-[4-(dimethylamino)phenyl]ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-[2-[4-(dimethylamino)phenyl]ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 371.39 g/mol, XLogP of -0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(dimethylamino)phenyl]ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 101060454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).