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

About 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

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 (PubChem CID 102403758) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	102403758
Molecular Formula	C24H23N3O6
Molecular Weight	449.46 g/mol
Exact Mass	449.16
IUPAC Name	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
SMILES	CN(C)c1ccc2cc(C(=O)C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)ccc2c1
InChI	InChI=1S/C24H23N3O6/c1-26(2)18-7-5-14-9-16(4-3-15(14)10-18)19(29)8-6-17-12-27(24(32)25-23(17)31)22-11-20(30)21(13-28)33-22/h3-5,7,9-10,12,20-22,28,30H,11,13H2,1-2H3,(H,25,31,32)/t20-,21+,22+/m0/s1
InChIKey	SODUPTNEIBPDDU-BHDDXSALSA-N
XLogP	0.63
TPSA	124.86 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.46
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(C)c1ccc2cc(C(=O)C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)ccc2c1.

What is the InChIKey of 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?

The InChIKey is SODUPTNEIBPDDU-BHDDXSALSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-26(2)18-7-5-14-9-16(4-3-15(14)10-18)19(29)8-6-17-12-27(24(32)25-23(17)31)22-11-20(30)21(13-28)33-22/h3-5,7,9-10,12,20-22,28,30H,11,13H2,1-2H3,(H,25,31,32)/t20-,21+,22+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 449.46 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 102403758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).