6-benzyl-3-(1-hydroxy-4-phenylmethoxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione

C25H30N2O4 — CID 142656476

IUPAC6-benzyl-3-(1-hydroxy-4-phenylmethoxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCC(C)c1c(Cc2ccccc2)[nH]c(=O)n(C(O)CCCOCc2ccccc2)c1=O
InChIInChI=1S/C25H30N2O4/c1-18(2)23-21(16-19-10-5-3-6-11-19)26-25(30)27(24(23)29)22(28)14-9-15-31-17-20-12-7-4-8-13-20/h3-8,10-13,18,22,28H,9,14-17H2,1-2H3,(H,26,30)
InChIKeyCBTCCNLYRSDSRD-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.74
Rot. Bonds10

About 6-benzyl-3-(1-hydroxy-4-phenylmethoxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione

6-benzyl-3-(1-hydroxy-4-phenylmethoxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione (PubChem CID 142656476) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 6-benzyl-3-(1-hydroxy-4-phenylmethoxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-benzyl-3-(1-hydroxy-4-phenylmethoxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
PubChem CID142656476
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name6-benzyl-3-(1-hydroxy-4-phenylmethoxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCC(C)c1c(Cc2ccccc2)[nH]c(=O)n(C(O)CCCOCc2ccccc2)c1=O
InChIInChI=1S/C25H30N2O4/c1-18(2)23-21(16-19-10-5-3-6-11-19)26-25(30)27(24(23)29)22(28)14-9-15-31-17-20-12-7-4-8-13-20/h3-8,10-13,18,22,28H,9,14-17H2,1-2H3,(H,26,30)
InChIKeyCBTCCNLYRSDSRD-UHFFFAOYSA-N
XLogP3.74
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-benzyl-3-(1-hydroxy-4-phenylmethoxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-benzyl-3-(1-hydroxy-4-phenylmethoxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione (CID 142656476) is 6-benzyl-3-(1-hydroxy-4-phenylmethoxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-benzyl-3-(1-hydroxy-4-phenylmethoxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-benzyl-3-(1-hydroxy-4-phenylmethoxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione is CC(C)c1c(Cc2ccccc2)[nH]c(=O)n(C(O)CCCOCc2ccccc2)c1=O.
What is the InChIKey of 6-benzyl-3-(1-hydroxy-4-phenylmethoxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
The InChIKey is CBTCCNLYRSDSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-18(2)23-21(16-19-10-5-3-6-11-19)26-25(30)27(24(23)29)22(28)14-9-15-31-17-20-12-7-4-8-13-20/h3-8,10-13,18,22,28H,9,14-17H2,1-2H3,(H,26,30).
What are the key properties of 6-benzyl-3-(1-hydroxy-4-phenylmethoxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
6-benzyl-3-(1-hydroxy-4-phenylmethoxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione has a molecular weight of 422.53 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-(1-hydroxy-4-phenylmethoxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 142656476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).