3-benzyl-1,5-dimethyl-6-(3-phenylpropylsulfanyl)pyrimidine-2,4-dione

C22H24N2O2S — CID 21074010

IUPAC3-benzyl-1,5-dimethyl-6-(3-phenylpropylsulfanyl)pyrimidine-2,4-dione
SMILESCc1c(SCCCc2ccccc2)n(C)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H24N2O2S/c1-17-20(25)24(16-19-12-7-4-8-13-19)22(26)23(2)21(17)27-15-9-14-18-10-5-3-6-11-18/h3-8,10-13H,9,14-16H2,1-2H3
InChIKeyKZMVAJCEXKFBSL-UHFFFAOYSA-N
MW380.51 g/mol
LogP3.63
Rot. Bonds7

About 3-benzyl-1,5-dimethyl-6-(3-phenylpropylsulfanyl)pyrimidine-2,4-dione

3-benzyl-1,5-dimethyl-6-(3-phenylpropylsulfanyl)pyrimidine-2,4-dione (PubChem CID 21074010) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-benzyl-1,5-dimethyl-6-(3-phenylpropylsulfanyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1,5-dimethyl-6-(3-phenylpropylsulfanyl)pyrimidine-2,4-dione
PubChem CID21074010
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name3-benzyl-1,5-dimethyl-6-(3-phenylpropylsulfanyl)pyrimidine-2,4-dione
SMILESCc1c(SCCCc2ccccc2)n(C)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H24N2O2S/c1-17-20(25)24(16-19-12-7-4-8-13-19)22(26)23(2)21(17)27-15-9-14-18-10-5-3-6-11-18/h3-8,10-13H,9,14-16H2,1-2H3
InChIKeyKZMVAJCEXKFBSL-UHFFFAOYSA-N
XLogP3.63
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.63
H-Bond Donors ≤ 50
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 3-benzyl-1,5-dimethyl-6-(3-phenylpropylsulfanyl)pyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-1,5-dimethyl-6-(3-phenylpropylsulfanyl)pyrimidine-2,4-dione (CID 21074010) is 3-benzyl-1,5-dimethyl-6-(3-phenylpropylsulfanyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-1,5-dimethyl-6-(3-phenylpropylsulfanyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-1,5-dimethyl-6-(3-phenylpropylsulfanyl)pyrimidine-2,4-dione is Cc1c(SCCCc2ccccc2)n(C)c(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of 3-benzyl-1,5-dimethyl-6-(3-phenylpropylsulfanyl)pyrimidine-2,4-dione?
The InChIKey is KZMVAJCEXKFBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-17-20(25)24(16-19-12-7-4-8-13-19)22(26)23(2)21(17)27-15-9-14-18-10-5-3-6-11-18/h3-8,10-13H,9,14-16H2,1-2H3.
What are the key properties of 3-benzyl-1,5-dimethyl-6-(3-phenylpropylsulfanyl)pyrimidine-2,4-dione?
3-benzyl-1,5-dimethyl-6-(3-phenylpropylsulfanyl)pyrimidine-2,4-dione has a molecular weight of 380.51 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,5-dimethyl-6-(3-phenylpropylsulfanyl)pyrimidine-2,4-dione is sourced from PubChem (CID 21074010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).