ethyl (4R)-6-methyl-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

About ethyl (4R)-6-methyl-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-methyl-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1041042) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is ethyl (4R)-6-methyl-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name	ethyl (4R)-6-methyl-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID	1041042
Molecular Formula	C21H27N3O4S
Molecular Weight	417.53 g/mol
Exact Mass	417.17
IUPAC Name	ethyl (4R)-6-methyl-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES	CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCC(=O)N2CCCCC2)cc1
InChI	InChI=1S/C21H27N3O4S/c1-3-27-20(26)18-14(2)22-21(29)23-19(18)15-7-9-16(10-8-15)28-13-17(25)24-11-5-4-6-12-24/h7-10,19H,3-6,11-13H2,1-2H3,(H2,22,23,29)/t19-/m1/s1
InChIKey	PVKDUZMZISXSJI-LJQANCHMSA-N
XLogP	2.43
TPSA	79.90 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	2.43
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 ethyl (4R)-6-methyl-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R)-6-methyl-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1041042) is ethyl (4R)-6-methyl-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4R)-6-methyl-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCC(=O)N2CCCCC2)cc1.

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

The InChIKey is PVKDUZMZISXSJI-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-3-27-20(26)18-14(2)22-21(29)23-19(18)15-7-9-16(10-8-15)28-13-17(25)24-11-5-4-6-12-24/h7-10,19H,3-6,11-13H2,1-2H3,(H2,22,23,29)/t19-/m1/s1.

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

ethyl (4R)-6-methyl-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-6-methyl-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1041042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).