4-[benzyl(methyl)amino]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C17H21N3O5 — CID 124891197

IUPAC4-[benzyl(methyl)amino]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCN(Cc1ccccc1)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C17H21N3O5/c1-19(9-11-5-3-2-4-6-11)13-7-8-20(17(24)18-13)16-15(23)14(22)12(10-21)25-16/h2-8,12,14-16,21-23H,9-10H2,1H3/t12-,14-,15-,16-/m1/s1
InChIKeyLHXGKSCZZGJQHZ-DTZQCDIJSA-N
MW347.37 g/mol
LogP-0.51
Rot. Bonds5

About 4-[benzyl(methyl)amino]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-[benzyl(methyl)amino]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 124891197) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-[benzyl(methyl)amino]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-[benzyl(methyl)amino]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID124891197
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name4-[benzyl(methyl)amino]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCN(Cc1ccccc1)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C17H21N3O5/c1-19(9-11-5-3-2-4-6-11)13-7-8-20(17(24)18-13)16-15(23)14(22)12(10-21)25-16/h2-8,12,14-16,21-23H,9-10H2,1H3/t12-,14-,15-,16-/m1/s1
InChIKeyLHXGKSCZZGJQHZ-DTZQCDIJSA-N
XLogP-0.51
TPSA108.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methyl)amino]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-[benzyl(methyl)amino]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 124891197) is 4-[benzyl(methyl)amino]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-[benzyl(methyl)amino]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-[benzyl(methyl)amino]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is CN(Cc1ccccc1)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of 4-[benzyl(methyl)amino]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is LHXGKSCZZGJQHZ-DTZQCDIJSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-19(9-11-5-3-2-4-6-11)13-7-8-20(17(24)18-13)16-15(23)14(22)12(10-21)25-16/h2-8,12,14-16,21-23H,9-10H2,1H3/t12-,14-,15-,16-/m1/s1.
What are the key properties of 4-[benzyl(methyl)amino]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-[benzyl(methyl)amino]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 347.37 g/mol, XLogP of -0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methyl)amino]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 124891197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).