1-[6-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

C24H28N2O2S — CID 110528585

About 1-[6-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

1-[6-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (PubChem CID 110528585) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-[6-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
• PubChem CID: 110528585
• Molecular Formula: C24H28N2O2S
• Molecular Weight: 408.57 g/mol
• Exact Mass: 408.19
• IUPAC Name: 1-[6-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
• SMILES: CCN1C(=S)NC(c2cccc(OCc3cc(C)ccc3C)c2)C(C(C)=O)=C1C
• InChI: InChI=1S/C24H28N2O2S/c1-6-26-17(4)22(18(5)27)23(25-24(26)29)19-8-7-9-21(13-19)28-14-20-12-15(2)10-11-16(20)3/h7-13,23H,6,14H2,1-5H3,(H,25,29)
• InChIKey: GJELFIRERDDIEN-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.57
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?

The IUPAC name of 1-[6-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (CID 110528585) is 1-[6-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.

What is the SMILES notation for 1-[6-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?

The canonical SMILES for 1-[6-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is CCN1C(=S)NC(c2cccc(OCc3cc(C)ccc3C)c2)C(C(C)=O)=C1C.

What is the InChIKey of 1-[6-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?

The InChIKey is GJELFIRERDDIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-6-26-17(4)22(18(5)27)23(25-24(26)29)19-8-7-9-21(13-19)28-14-20-12-15(2)10-11-16(20)3/h7-13,23H,6,14H2,1-5H3,(H,25,29).

What are the key properties of 1-[6-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?

1-[6-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone has a molecular weight of 408.57 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is sourced from PubChem (CID 110528585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).