3-benzoyl-5,6-dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione

C28H33N3O4 — CID 118713495

IUPAC3-benzoyl-5,6-dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione
SMILESCc1c(C)n(Cc2ccc(OCCCN3CCCCC3)cc2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C28H33N3O4/c1-21-22(2)30(28(34)31(26(21)32)27(33)24-10-5-3-6-11-24)20-23-12-14-25(15-13-23)35-19-9-18-29-16-7-4-8-17-29/h3,5-6,10-15H,4,7-9,16-20H2,1-2H3
InChIKeyYSBXANFXOUHQRT-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.62
Rot. Bonds8

About 3-benzoyl-5,6-dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione

3-benzoyl-5,6-dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione (PubChem CID 118713495) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is 3-benzoyl-5,6-dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-5,6-dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione
PubChem CID118713495
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name3-benzoyl-5,6-dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione
SMILESCc1c(C)n(Cc2ccc(OCCCN3CCCCC3)cc2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C28H33N3O4/c1-21-22(2)30(28(34)31(26(21)32)27(33)24-10-5-3-6-11-24)20-23-12-14-25(15-13-23)35-19-9-18-29-16-7-4-8-17-29/h3,5-6,10-15H,4,7-9,16-20H2,1-2H3
InChIKeyYSBXANFXOUHQRT-UHFFFAOYSA-N
XLogP3.62
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.62
H-Bond Donors ≤ 50
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 3-benzoyl-5,6-dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-5,6-dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione (CID 118713495) is 3-benzoyl-5,6-dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-5,6-dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-5,6-dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione is Cc1c(C)n(Cc2ccc(OCCCN3CCCCC3)cc2)c(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of 3-benzoyl-5,6-dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione?
The InChIKey is YSBXANFXOUHQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-21-22(2)30(28(34)31(26(21)32)27(33)24-10-5-3-6-11-24)20-23-12-14-25(15-13-23)35-19-9-18-29-16-7-4-8-17-29/h3,5-6,10-15H,4,7-9,16-20H2,1-2H3.
What are the key properties of 3-benzoyl-5,6-dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione?
3-benzoyl-5,6-dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione has a molecular weight of 475.59 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-5,6-dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 118713495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).