4-[(3,5-dimethylphenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one

C22H23N3O3S — CID 135871367

IUPAC4-[(3,5-dimethylphenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1c(Cc2cc(C)cc(C)c2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C22H23N3O3S/c1-4-19-20(12-17-10-14(2)9-15(3)11-17)23-22(24-21(19)26)29-13-16-5-7-18(8-6-16)25(27)28/h5-11H,4,12-13H2,1-3H3,(H,23,24,26)
InChIKeyIHRQEOSQRUAMIL-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.74
Rot. Bonds7

About 4-[(3,5-dimethylphenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one

4-[(3,5-dimethylphenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135871367) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-[(3,5-dimethylphenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3,5-dimethylphenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135871367
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name4-[(3,5-dimethylphenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1c(Cc2cc(C)cc(C)c2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C22H23N3O3S/c1-4-19-20(12-17-10-14(2)9-15(3)11-17)23-22(24-21(19)26)29-13-16-5-7-18(8-6-16)25(27)28/h5-11H,4,12-13H2,1-3H3,(H,23,24,26)
InChIKeyIHRQEOSQRUAMIL-UHFFFAOYSA-N
XLogP4.74
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylphenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3,5-dimethylphenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135871367) is 4-[(3,5-dimethylphenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3,5-dimethylphenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3,5-dimethylphenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is CCc1c(Cc2cc(C)cc(C)c2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 4-[(3,5-dimethylphenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is IHRQEOSQRUAMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-4-19-20(12-17-10-14(2)9-15(3)11-17)23-22(24-21(19)26)29-13-16-5-7-18(8-6-16)25(27)28/h5-11H,4,12-13H2,1-3H3,(H,23,24,26).
What are the key properties of 4-[(3,5-dimethylphenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-[(3,5-dimethylphenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 409.51 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylphenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135871367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).