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

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

methyl (4R)-6-(4-chlorophenyl)-4-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 124541502) has the molecular formula C27H25ClN2O4S and a molecular weight of 509.03 g/mol. Its IUPAC name is methyl (4R)-6-(4-chlorophenyl)-4-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name	methyl (4R)-6-(4-chlorophenyl)-4-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID	124541502
Molecular Formula	C27H25ClN2O4S
Molecular Weight	509.03 g/mol
Exact Mass	508.12
IUPAC Name	methyl (4R)-6-(4-chlorophenyl)-4-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES	COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@@H]1c1ccc(OCc2cccc(C)c2)c(OC)c1
InChI	InChI=1S/C27H25ClN2O4S/c1-16-5-4-6-17(13-16)15-34-21-12-9-19(14-22(21)32-2)25-23(26(31)33-3)24(29-27(35)30-25)18-7-10-20(28)11-8-18/h4-14,25H,15H2,1-3H3,(H2,29,30,35)/t25-/m1/s1
InChIKey	QPUSKFRTAAWMQB-RUZDIDTESA-N
XLogP	5.34
TPSA	68.82 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.03
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-(4-chlorophenyl)-4-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl (4R)-6-(4-chlorophenyl)-4-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 124541502) is methyl (4R)-6-(4-chlorophenyl)-4-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl (4R)-6-(4-chlorophenyl)-4-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@@H]1c1ccc(OCc2cccc(C)c2)c(OC)c1.

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

The InChIKey is QPUSKFRTAAWMQB-RUZDIDTESA-N. The full InChI is InChI=1S/C27H25ClN2O4S/c1-16-5-4-6-17(13-16)15-34-21-12-9-19(14-22(21)32-2)25-23(26(31)33-3)24(29-27(35)30-25)18-7-10-20(28)11-8-18/h4-14,25H,15H2,1-3H3,(H2,29,30,35)/t25-/m1/s1.

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

methyl (4R)-6-(4-chlorophenyl)-4-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 509.03 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-6-(4-chlorophenyl)-4-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 124541502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).