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

C22H27N5O5 — CID 11487531

IUPAC5-[1-[(2-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCc1ccccc1Cn1cc(-c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)nn1
InChIInChI=1S/C22H27N5O5/c1-2-3-6-14-7-4-5-8-15(14)10-26-12-17(24-25-26)16-11-27(22(31)23-21(16)30)20-9-18(29)19(13-28)32-20/h4-5,7-8,11-12,18-20,28-29H,2-3,6,9-10,13H2,1H3,(H,23,30,31)/t18-,19+,20+/m0/s1
InChIKeyWLTNRBRYYNFCSE-XUVXKRRUSA-N
MW441.49 g/mol
LogP0.83
Rot. Bonds8

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

5-[1-[(2-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 11487531) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is 5-[1-[(2-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[1-[(2-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID11487531
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Name5-[1-[(2-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCc1ccccc1Cn1cc(-c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)nn1
InChIInChI=1S/C22H27N5O5/c1-2-3-6-14-7-4-5-8-15(14)10-26-12-17(24-25-26)16-11-27(22(31)23-21(16)30)20-9-18(29)19(13-28)32-20/h4-5,7-8,11-12,18-20,28-29H,2-3,6,9-10,13H2,1H3,(H,23,30,31)/t18-,19+,20+/m0/s1
InChIKeyWLTNRBRYYNFCSE-XUVXKRRUSA-N
XLogP0.83
TPSA135.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11351196
5-[1-[(3-heptylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11340666
5-butyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67067016
5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 20778047
5-[1-(2,6-difluorophenyl)triazol-4-yl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71589795
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(4-propan-2-ylphenyl)triazol-4-yl]pyrimidine-2,4-dione
CID 71589749
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-phenyl-1,2-oxazol-3-yl)pyrimidine-2,4-dione
CID 122180718
5-(1-benzyltriazol-4-yl)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 20778049
5-(4-fluorophenyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11151381
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyrimidine-2,4-dione
CID 51041060
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-methylpyrrol-2-yl)pyrimidine-2,4-dione
CID 14862148
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;5-[(4-decyltriazol-1-yl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 134815458

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-[1-[(2-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 11487531) is 5-[1-[(2-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[1-[(2-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[1-[(2-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CCCCc1ccccc1Cn1cc(-c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)nn1.
What is the InChIKey of 5-[1-[(2-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is WLTNRBRYYNFCSE-XUVXKRRUSA-N. The full InChI is InChI=1S/C22H27N5O5/c1-2-3-6-14-7-4-5-8-15(14)10-26-12-17(24-25-26)16-11-27(22(31)23-21(16)30)20-9-18(29)19(13-28)32-20/h4-5,7-8,11-12,18-20,28-29H,2-3,6,9-10,13H2,1H3,(H,23,30,31)/t18-,19+,20+/m0/s1.
What are the key properties of 5-[1-[(2-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-[1-[(2-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 441.49 g/mol, XLogP of 0.83, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 11487531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).