ethyl (4R)-4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C26H22Cl2N2O3S — CID 126372153

About ethyl (4R)-4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 126372153) has the molecular formula C26H22Cl2N2O3S and a molecular weight of 513.45 g/mol. Its IUPAC name is ethyl (4R)-4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 126372153
• Molecular Formula: C26H22Cl2N2O3S
• Molecular Weight: 513.45 g/mol
• Exact Mass: 512.07
• IUPAC Name: ethyl (4R)-4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(OCc2c(Cl)cccc2Cl)cc1
• InChI: InChI=1S/C26H22Cl2N2O3S/c1-2-32-25(31)22-23(16-7-4-3-5-8-16)29-26(34)30-24(22)17-11-13-18(14-12-17)33-15-19-20(27)9-6-10-21(19)28/h3-14,24H,2,15H2,1H3,(H2,29,30,34)/t24-/m1/s1
• InChIKey: CEDROOGGJVPKPO-XMMPIXPASA-N
• XLogP: 6.07
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.45
LogP ≤ 5	6.07
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 ethyl (4R)-4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R)-4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 126372153) is ethyl (4R)-4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4R)-4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4R)-4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(OCc2c(Cl)cccc2Cl)cc1.

What is the InChIKey of ethyl (4R)-4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is CEDROOGGJVPKPO-XMMPIXPASA-N. The full InChI is InChI=1S/C26H22Cl2N2O3S/c1-2-32-25(31)22-23(16-7-4-3-5-8-16)29-26(34)30-24(22)17-11-13-18(14-12-17)33-15-19-20(27)9-6-10-21(19)28/h3-14,24H,2,15H2,1H3,(H2,29,30,34)/t24-/m1/s1.

What are the key properties of ethyl (4R)-4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4R)-4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 513.45 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 126372153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).