1-[4-[3-[(2S)-2-hydroxy-2-(2-phenylphenyl)propyl]triazol-4-yl]butyl]pyrimidine-2,4-dione

C25H27N5O3 — CID 70910170

IUPAC1-[4-[3-[(2S)-2-hydroxy-2-(2-phenylphenyl)propyl]triazol-4-yl]butyl]pyrimidine-2,4-dione
SMILESC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C25H27N5O3/c1-25(33,22-13-6-5-12-21(22)19-9-3-2-4-10-19)18-30-20(17-26-28-30)11-7-8-15-29-16-14-23(31)27-24(29)32/h2-6,9-10,12-14,16-17,33H,7-8,11,15,18H2,1H3,(H,27,31,32)/t25-/m1/s1
InChIKeyPKFDLXNMTLJZKX-RUZDIDTESA-N
MW445.52 g/mol
LogP2.73
Rot. Bonds9

About 1-[4-[3-[(2S)-2-hydroxy-2-(2-phenylphenyl)propyl]triazol-4-yl]butyl]pyrimidine-2,4-dione

1-[4-[3-[(2S)-2-hydroxy-2-(2-phenylphenyl)propyl]triazol-4-yl]butyl]pyrimidine-2,4-dione (PubChem CID 70910170) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[4-[3-[(2S)-2-hydroxy-2-(2-phenylphenyl)propyl]triazol-4-yl]butyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[3-[(2S)-2-hydroxy-2-(2-phenylphenyl)propyl]triazol-4-yl]butyl]pyrimidine-2,4-dione
PubChem CID70910170
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name1-[4-[3-[(2S)-2-hydroxy-2-(2-phenylphenyl)propyl]triazol-4-yl]butyl]pyrimidine-2,4-dione
SMILESC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C25H27N5O3/c1-25(33,22-13-6-5-12-21(22)19-9-3-2-4-10-19)18-30-20(17-26-28-30)11-7-8-15-29-16-14-23(31)27-24(29)32/h2-6,9-10,12-14,16-17,33H,7-8,11,15,18H2,1H3,(H,27,31,32)/t25-/m1/s1
InChIKeyPKFDLXNMTLJZKX-RUZDIDTESA-N
XLogP2.73
TPSA105.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-hydroxy-2-(2-phenylphenyl)propyl]triazol-4-yl]butyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[4-[3-[(2S)-2-hydroxy-2-(2-phenylphenyl)propyl]triazol-4-yl]butyl]pyrimidine-2,4-dione (CID 70910170) is 1-[4-[3-[(2S)-2-hydroxy-2-(2-phenylphenyl)propyl]triazol-4-yl]butyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[3-[(2S)-2-hydroxy-2-(2-phenylphenyl)propyl]triazol-4-yl]butyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[3-[(2S)-2-hydroxy-2-(2-phenylphenyl)propyl]triazol-4-yl]butyl]pyrimidine-2,4-dione is C[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1ccccc1-c1ccccc1.
What is the InChIKey of 1-[4-[3-[(2S)-2-hydroxy-2-(2-phenylphenyl)propyl]triazol-4-yl]butyl]pyrimidine-2,4-dione?
The InChIKey is PKFDLXNMTLJZKX-RUZDIDTESA-N. The full InChI is InChI=1S/C25H27N5O3/c1-25(33,22-13-6-5-12-21(22)19-9-3-2-4-10-19)18-30-20(17-26-28-30)11-7-8-15-29-16-14-23(31)27-24(29)32/h2-6,9-10,12-14,16-17,33H,7-8,11,15,18H2,1H3,(H,27,31,32)/t25-/m1/s1.
What are the key properties of 1-[4-[3-[(2S)-2-hydroxy-2-(2-phenylphenyl)propyl]triazol-4-yl]butyl]pyrimidine-2,4-dione?
1-[4-[3-[(2S)-2-hydroxy-2-(2-phenylphenyl)propyl]triazol-4-yl]butyl]pyrimidine-2,4-dione has a molecular weight of 445.52 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(2S)-2-hydroxy-2-(2-phenylphenyl)propyl]triazol-4-yl]butyl]pyrimidine-2,4-dione is sourced from PubChem (CID 70910170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).