[4-[2,3-dibromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone

C32H25Br2ClN2O3S — CID 19579585

About [4-[2,3-dibromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone

[4-[2,3-dibromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (PubChem CID 19579585) has the molecular formula C32H25Br2ClN2O3S and a molecular weight of 712.89 g/mol. Its IUPAC name is [4-[2,3-dibromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [4-[2,3-dibromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
• PubChem CID: 19579585
• Molecular Formula: C32H25Br2ClN2O3S
• Molecular Weight: 712.89 g/mol
• Exact Mass: 709.96
• IUPAC Name: [4-[2,3-dibromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
• SMILES: CCOc1cc(C2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Br)c(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C32H25Br2ClN2O3S/c1-2-39-24-17-22(26(33)27(34)31(24)40-18-21-15-9-10-16-23(21)35)29-25(30(38)20-13-7-4-8-14-20)28(36-32(41)37-29)19-11-5-3-6-12-19/h3-17,29H,2,18H2,1H3,(H2,36,37,41)
• InChIKey: LIXWQIXQIJVAOJ-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.89
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2,3-dibromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?

The IUPAC name of [4-[2,3-dibromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (CID 19579585) is [4-[2,3-dibromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.

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

The canonical SMILES for [4-[2,3-dibromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is CCOc1cc(C2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Br)c(Br)c1OCc1ccccc1Cl.

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

The InChIKey is LIXWQIXQIJVAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25Br2ClN2O3S/c1-2-39-24-17-22(26(33)27(34)31(24)40-18-21-15-9-10-16-23(21)35)29-25(30(38)20-13-7-4-8-14-20)28(36-32(41)37-29)19-11-5-3-6-12-19/h3-17,29H,2,18H2,1H3,(H2,36,37,41).

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

[4-[2,3-dibromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone has a molecular weight of 712.89 g/mol, XLogP of 8.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2,3-dibromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 19579585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).