5-[(benzylamino)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C17H21N3O5 — CID 6481571

IUPAC5-[(benzylamino)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CNCc1ccccc1
InChIInChI=1S/C17H21N3O5/c21-10-14-13(22)6-15(25-14)20-9-12(16(23)19-17(20)24)8-18-7-11-4-2-1-3-5-11/h1-5,9,13-15,18,21-22H,6-8,10H2,(H,19,23,24)/t13-,14+,15+/m0/s1
InChIKeyGEKRYJRJEITDRX-RRFJBIMHSA-N
MW347.37 g/mol
LogP-0.53
Rot. Bonds6

About 5-[(benzylamino)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-[(benzylamino)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 6481571) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 5-[(benzylamino)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(benzylamino)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID6481571
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name5-[(benzylamino)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CNCc1ccccc1
InChIInChI=1S/C17H21N3O5/c21-10-14-13(22)6-15(25-14)20-9-12(16(23)19-17(20)24)8-18-7-11-4-2-1-3-5-11/h1-5,9,13-15,18,21-22H,6-8,10H2,(H,19,23,24)/t13-,14+,15+/m0/s1
InChIKeyGEKRYJRJEITDRX-RRFJBIMHSA-N
XLogP-0.53
TPSA116.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(benzylamino)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-[(benzylamino)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 6481571) is 5-[(benzylamino)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(benzylamino)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(benzylamino)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CNCc1ccccc1.
What is the InChIKey of 5-[(benzylamino)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is GEKRYJRJEITDRX-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H21N3O5/c21-10-14-13(22)6-15(25-14)20-9-12(16(23)19-17(20)24)8-18-7-11-4-2-1-3-5-11/h1-5,9,13-15,18,21-22H,6-8,10H2,(H,19,23,24)/t13-,14+,15+/m0/s1.
What are the key properties of 5-[(benzylamino)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-[(benzylamino)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 347.37 g/mol, XLogP of -0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(benzylamino)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 6481571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).