methyl 4-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H25N3O6S — CID 2864677

About methyl 4-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2864677) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is methyl 4-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 2864677
• Molecular Formula: C20H25N3O6S
• Molecular Weight: 435.50 g/mol
• Exact Mass: 435.15
• IUPAC Name: methyl 4-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)NC(=S)NC1c1ccc(OCC(=O)N2CCOCC2)c(OC)c1
• InChI: InChI=1S/C20H25N3O6S/c1-12-17(19(25)27-3)18(22-20(30)21-12)13-4-5-14(15(10-13)26-2)29-11-16(24)23-6-8-28-9-7-23/h4-5,10,18H,6-9,11H2,1-3H3,(H2,21,22,30)
• InChIKey: NWYAQZXPBDSTBR-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.50
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2864677) is methyl 4-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=S)NC1c1ccc(OCC(=O)N2CCOCC2)c(OC)c1.

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

The InChIKey is NWYAQZXPBDSTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-12-17(19(25)27-3)18(22-20(30)21-12)13-4-5-14(15(10-13)26-2)29-11-16(24)23-6-8-28-9-7-23/h4-5,10,18H,6-9,11H2,1-3H3,(H2,21,22,30).

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

methyl 4-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2864677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).