4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(2-naphthalen-1-ylethyl)-2-oxopyrimidine-5-carboxamide

C23H26N4O5 — CID 122425111

IUPAC4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(2-naphthalen-1-ylethyl)-2-oxopyrimidine-5-carboxamide
SMILESC[C@H]1C(O)[C@@H](CO)O[C@H]1n1cc(C(=O)NCCc2cccc3ccccc23)c(N)nc1=O
InChIInChI=1S/C23H26N4O5/c1-13-19(29)18(12-28)32-22(13)27-11-17(20(24)26-23(27)31)21(30)25-10-9-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,11,13,18-19,22,28-29H,9-10,12H2,1H3,(H,25,30)(H2,24,26,31)/t13-,18+,19?,22+/m0/s1
InChIKeyFTQHJHBJOJUEGZ-IFLLDMJWSA-N
MW438.48 g/mol
LogP0.84
Rot. Bonds6

About 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(2-naphthalen-1-ylethyl)-2-oxopyrimidine-5-carboxamide

4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(2-naphthalen-1-ylethyl)-2-oxopyrimidine-5-carboxamide (PubChem CID 122425111) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(2-naphthalen-1-ylethyl)-2-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(2-naphthalen-1-ylethyl)-2-oxopyrimidine-5-carboxamide
PubChem CID122425111
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(2-naphthalen-1-ylethyl)-2-oxopyrimidine-5-carboxamide
SMILESC[C@H]1C(O)[C@@H](CO)O[C@H]1n1cc(C(=O)NCCc2cccc3ccccc23)c(N)nc1=O
InChIInChI=1S/C23H26N4O5/c1-13-19(29)18(12-28)32-22(13)27-11-17(20(24)26-23(27)31)21(30)25-10-9-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,11,13,18-19,22,28-29H,9-10,12H2,1H3,(H,25,30)(H2,24,26,31)/t13-,18+,19?,22+/m0/s1
InChIKeyFTQHJHBJOJUEGZ-IFLLDMJWSA-N
XLogP0.84
TPSA139.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(2-naphthalen-1-ylethyl)-2-oxopyrimidine-5-carboxamide?
The IUPAC name of 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(2-naphthalen-1-ylethyl)-2-oxopyrimidine-5-carboxamide (CID 122425111) is 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(2-naphthalen-1-ylethyl)-2-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(2-naphthalen-1-ylethyl)-2-oxopyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(2-naphthalen-1-ylethyl)-2-oxopyrimidine-5-carboxamide is C[C@H]1C(O)[C@@H](CO)O[C@H]1n1cc(C(=O)NCCc2cccc3ccccc23)c(N)nc1=O.
What is the InChIKey of 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(2-naphthalen-1-ylethyl)-2-oxopyrimidine-5-carboxamide?
The InChIKey is FTQHJHBJOJUEGZ-IFLLDMJWSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-13-19(29)18(12-28)32-22(13)27-11-17(20(24)26-23(27)31)21(30)25-10-9-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,11,13,18-19,22,28-29H,9-10,12H2,1H3,(H,25,30)(H2,24,26,31)/t13-,18+,19?,22+/m0/s1.
What are the key properties of 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(2-naphthalen-1-ylethyl)-2-oxopyrimidine-5-carboxamide?
4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(2-naphthalen-1-ylethyl)-2-oxopyrimidine-5-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 0.84, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(2-naphthalen-1-ylethyl)-2-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 122425111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).