[(4R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone

C18H21N3O5S — CID 51929905

About [(4R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone

[(4R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 51929905) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is [(4R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [(4R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
• PubChem CID: 51929905
• Molecular Formula: C18H21N3O5S
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.12
• IUPAC Name: [(4R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
• SMILES: COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)N2CCOCC2)cc2c1OCO2
• InChI: InChI=1S/C18H21N3O5S/c1-10-14(17(22)21-3-5-24-6-4-21)15(20-18(27)19-10)11-7-12(23-2)16-13(8-11)25-9-26-16/h7-8,15H,3-6,9H2,1-2H3,(H2,19,20,27)/t15-/m1/s1
• InChIKey: GYMAWWFRWYXKEH-OAHLLOKOSA-N
• XLogP: 1.08
• TPSA: 81.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?

The IUPAC name of [(4R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone (CID 51929905) is [(4R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [(4R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [(4R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone is COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)N2CCOCC2)cc2c1OCO2.

What is the InChIKey of [(4R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?

The InChIKey is GYMAWWFRWYXKEH-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-10-14(17(22)21-3-5-24-6-4-21)15(20-18(27)19-10)11-7-12(23-2)16-13(8-11)25-9-26-16/h7-8,15H,3-6,9H2,1-2H3,(H2,19,20,27)/t15-/m1/s1.

What are the key properties of [(4R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?

[(4R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 391.45 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 51929905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).