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

C22H29N3O5S — CID 3107246

IUPACethyl 4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCC(=O)N2CCCCC2)c(OC)c1
InChIInChI=1S/C22H29N3O5S/c1-4-29-21(27)19-14(2)23-22(31)24-20(19)15-8-9-16(17(12-15)28-3)30-13-18(26)25-10-6-5-7-11-25/h8-9,12,20H,4-7,10-11,13H2,1-3H3,(H2,23,24,31)
InChIKeyXRFAJMYBRNWETA-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.44
Rot. Bonds7

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

ethyl 4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3107246) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is ethyl 4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3107246
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Nameethyl 4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCC(=O)N2CCCCC2)c(OC)c1
InChIInChI=1S/C22H29N3O5S/c1-4-29-21(27)19-14(2)23-22(31)24-20(19)15-8-9-16(17(12-15)28-3)30-13-18(26)25-10-6-5-7-11-25/h8-9,12,20H,4-7,10-11,13H2,1-3H3,(H2,23,24,31)
InChIKeyXRFAJMYBRNWETA-UHFFFAOYSA-N
XLogP2.44
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1040720
ethyl (4R)-6-methyl-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1041042
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
ethyl (4R)-4-(4-butoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291256
2-methoxyethyl (4R)-4-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26889499
ethyl 2-[4-[(4R)-5-carbamoyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate
CID 987028
ethyl (4R)-4-(3-methoxy-4-methylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1072925
ethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7317704
2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7411091
ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803073
methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2914178
ethyl 4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2863237

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3107246) is ethyl 4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCC(=O)N2CCCCC2)c(OC)c1.
What is the InChIKey of ethyl 4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XRFAJMYBRNWETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-4-29-21(27)19-14(2)23-22(31)24-20(19)15-8-9-16(17(12-15)28-3)30-13-18(26)25-10-6-5-7-11-25/h8-9,12,20H,4-7,10-11,13H2,1-3H3,(H2,23,24,31).
What are the key properties of ethyl 4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3107246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).