1-[4-[3-[(2S)-2-(3-cyclopentyloxyphenyl)-2-hydroxybutyl]triazol-4-yl]butyl]pyrimidine-2,4-dione

C25H33N5O4 — CID 71455073

IUPAC1-[4-[3-[(2S)-2-(3-cyclopentyloxyphenyl)-2-hydroxybutyl]triazol-4-yl]butyl]pyrimidine-2,4-dione
SMILESCC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCCC2)c1
InChIInChI=1S/C25H33N5O4/c1-2-25(33,19-8-7-12-22(16-19)34-21-10-3-4-11-21)18-30-20(17-26-28-30)9-5-6-14-29-15-13-23(31)27-24(29)32/h7-8,12-13,15-17,21,33H,2-6,9-11,14,18H2,1H3,(H,27,31,32)/t25-/m1/s1
InChIKeyXLTATGZZTOCZPD-RUZDIDTESA-N
MW467.57 g/mol
LogP2.77
Rot. Bonds11

About 1-[4-[3-[(2S)-2-(3-cyclopentyloxyphenyl)-2-hydroxybutyl]triazol-4-yl]butyl]pyrimidine-2,4-dione

1-[4-[3-[(2S)-2-(3-cyclopentyloxyphenyl)-2-hydroxybutyl]triazol-4-yl]butyl]pyrimidine-2,4-dione (PubChem CID 71455073) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[4-[3-[(2S)-2-(3-cyclopentyloxyphenyl)-2-hydroxybutyl]triazol-4-yl]butyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[3-[(2S)-2-(3-cyclopentyloxyphenyl)-2-hydroxybutyl]triazol-4-yl]butyl]pyrimidine-2,4-dione
PubChem CID71455073
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name1-[4-[3-[(2S)-2-(3-cyclopentyloxyphenyl)-2-hydroxybutyl]triazol-4-yl]butyl]pyrimidine-2,4-dione
SMILESCC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCCC2)c1
InChIInChI=1S/C25H33N5O4/c1-2-25(33,19-8-7-12-22(16-19)34-21-10-3-4-11-21)18-30-20(17-26-28-30)9-5-6-14-29-15-13-23(31)27-24(29)32/h7-8,12-13,15-17,21,33H,2-6,9-11,14,18H2,1H3,(H,27,31,32)/t25-/m1/s1
InChIKeyXLTATGZZTOCZPD-RUZDIDTESA-N
XLogP2.77
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(2S)-2-(3-cyclopentyloxyphenyl)-2-hydroxybutyl]triazol-4-yl]butyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[4-[3-[(2S)-2-(3-cyclopentyloxyphenyl)-2-hydroxybutyl]triazol-4-yl]butyl]pyrimidine-2,4-dione (CID 71455073) is 1-[4-[3-[(2S)-2-(3-cyclopentyloxyphenyl)-2-hydroxybutyl]triazol-4-yl]butyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[3-[(2S)-2-(3-cyclopentyloxyphenyl)-2-hydroxybutyl]triazol-4-yl]butyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[3-[(2S)-2-(3-cyclopentyloxyphenyl)-2-hydroxybutyl]triazol-4-yl]butyl]pyrimidine-2,4-dione is CC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCCC2)c1.
What is the InChIKey of 1-[4-[3-[(2S)-2-(3-cyclopentyloxyphenyl)-2-hydroxybutyl]triazol-4-yl]butyl]pyrimidine-2,4-dione?
The InChIKey is XLTATGZZTOCZPD-RUZDIDTESA-N. The full InChI is InChI=1S/C25H33N5O4/c1-2-25(33,19-8-7-12-22(16-19)34-21-10-3-4-11-21)18-30-20(17-26-28-30)9-5-6-14-29-15-13-23(31)27-24(29)32/h7-8,12-13,15-17,21,33H,2-6,9-11,14,18H2,1H3,(H,27,31,32)/t25-/m1/s1.
What are the key properties of 1-[4-[3-[(2S)-2-(3-cyclopentyloxyphenyl)-2-hydroxybutyl]triazol-4-yl]butyl]pyrimidine-2,4-dione?
1-[4-[3-[(2S)-2-(3-cyclopentyloxyphenyl)-2-hydroxybutyl]triazol-4-yl]butyl]pyrimidine-2,4-dione has a molecular weight of 467.57 g/mol, XLogP of 2.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(2S)-2-(3-cyclopentyloxyphenyl)-2-hydroxybutyl]triazol-4-yl]butyl]pyrimidine-2,4-dione is sourced from PubChem (CID 71455073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).