[4-[4-(3,5-dimethylphenoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone

C26H24N2O2S — CID 110529387

About [4-[4-(3,5-dimethylphenoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone

[4-[4-(3,5-dimethylphenoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (PubChem CID 110529387) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is [4-[4-(3,5-dimethylphenoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [4-[4-(3,5-dimethylphenoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
• PubChem CID: 110529387
• Molecular Formula: C26H24N2O2S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.16
• IUPAC Name: [4-[4-(3,5-dimethylphenoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
• SMILES: CC1=C(C(=O)c2ccccc2)C(c2ccc(Oc3cc(C)cc(C)c3)cc2)NC(=S)N1
• InChI: InChI=1S/C26H24N2O2S/c1-16-13-17(2)15-22(14-16)30-21-11-9-19(10-12-21)24-23(18(3)27-26(31)28-24)25(29)20-7-5-4-6-8-20/h4-15,24H,1-3H3,(H2,27,28,31)
• InChIKey: ZJJASPSVHDKXIX-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
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 [4-[4-(3,5-dimethylphenoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?

The IUPAC name of [4-[4-(3,5-dimethylphenoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (CID 110529387) is [4-[4-(3,5-dimethylphenoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.

What is the SMILES notation for [4-[4-(3,5-dimethylphenoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?

The canonical SMILES for [4-[4-(3,5-dimethylphenoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is CC1=C(C(=O)c2ccccc2)C(c2ccc(Oc3cc(C)cc(C)c3)cc2)NC(=S)N1.

What is the InChIKey of [4-[4-(3,5-dimethylphenoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?

The InChIKey is ZJJASPSVHDKXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-16-13-17(2)15-22(14-16)30-21-11-9-19(10-12-21)24-23(18(3)27-26(31)28-24)25(29)20-7-5-4-6-8-20/h4-15,24H,1-3H3,(H2,27,28,31).

What are the key properties of [4-[4-(3,5-dimethylphenoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?

[4-[4-(3,5-dimethylphenoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone has a molecular weight of 428.56 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(3,5-dimethylphenoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 110529387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).