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

C22H24N4O5 — CID 122425097

IUPAC4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(naphthalen-2-ylmethyl)-2-oxopyrimidine-5-carboxamide
SMILESC[C@H]1C(O)[C@@H](CO)O[C@H]1n1cc(C(=O)NCc2ccc3ccccc3c2)c(N)nc1=O
InChIInChI=1S/C22H24N4O5/c1-12-18(28)17(11-27)31-21(12)26-10-16(19(23)25-22(26)30)20(29)24-9-13-6-7-14-4-2-3-5-15(14)8-13/h2-8,10,12,17-18,21,27-28H,9,11H2,1H3,(H,24,29)(H2,23,25,30)/t12-,17+,18?,21+/m0/s1
InChIKeyPGCRJTGOGXDNGW-URBHOGIRSA-N
MW424.46 g/mol
LogP0.80
Rot. Bonds5

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

4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(naphthalen-2-ylmethyl)-2-oxopyrimidine-5-carboxamide (PubChem CID 122425097) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(naphthalen-2-ylmethyl)-2-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(naphthalen-2-ylmethyl)-2-oxopyrimidine-5-carboxamide
PubChem CID122425097
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(naphthalen-2-ylmethyl)-2-oxopyrimidine-5-carboxamide
SMILESC[C@H]1C(O)[C@@H](CO)O[C@H]1n1cc(C(=O)NCc2ccc3ccccc3c2)c(N)nc1=O
InChIInChI=1S/C22H24N4O5/c1-12-18(28)17(11-27)31-21(12)26-10-16(19(23)25-22(26)30)20(29)24-9-13-6-7-14-4-2-3-5-15(14)8-13/h2-8,10,12,17-18,21,27-28H,9,11H2,1H3,(H,24,29)(H2,23,25,30)/t12-,17+,18?,21+/m0/s1
InChIKeyPGCRJTGOGXDNGW-URBHOGIRSA-N
XLogP0.80
TPSA139.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 50.80
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-(naphthalen-2-ylmethyl)-2-oxopyrimidine-5-carboxamide?
The IUPAC name of 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(naphthalen-2-ylmethyl)-2-oxopyrimidine-5-carboxamide (CID 122425097) is 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-2-oxopyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(naphthalen-2-ylmethyl)-2-oxopyrimidine-5-carboxamide is C[C@H]1C(O)[C@@H](CO)O[C@H]1n1cc(C(=O)NCc2ccc3ccccc3c2)c(N)nc1=O.
What is the InChIKey of 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(naphthalen-2-ylmethyl)-2-oxopyrimidine-5-carboxamide?
The InChIKey is PGCRJTGOGXDNGW-URBHOGIRSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-12-18(28)17(11-27)31-21(12)26-10-16(19(23)25-22(26)30)20(29)24-9-13-6-7-14-4-2-3-5-15(14)8-13/h2-8,10,12,17-18,21,27-28H,9,11H2,1H3,(H,24,29)(H2,23,25,30)/t12-,17+,18?,21+/m0/s1.
What are the key properties of 4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(naphthalen-2-ylmethyl)-2-oxopyrimidine-5-carboxamide?
4-amino-1-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-(naphthalen-2-ylmethyl)-2-oxopyrimidine-5-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 0.80, 5 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-(naphthalen-2-ylmethyl)-2-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 122425097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).