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

C19H23N3O5S — CID 3907020

IUPACmethyl 6-methyl-4-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C19H23N3O5S/c1-12-16(18(24)25-2)17(21-19(28)20-12)13-5-3-4-6-14(13)27-11-15(23)22-7-9-26-10-8-22/h3-6,17H,7-11H2,1-2H3,(H2,20,21,28)
InChIKeyOLRDBDCUWXXKMH-UHFFFAOYSA-N
MW405.48 g/mol
LogP0.89
Rot. Bonds5

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

methyl 6-methyl-4-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3907020) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is methyl 6-methyl-4-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-4-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3907020
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Namemethyl 6-methyl-4-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C19H23N3O5S/c1-12-16(18(24)25-2)17(21-19(28)20-12)13-5-3-4-6-14(13)27-11-15(23)22-7-9-26-10-8-22/h3-6,17H,7-11H2,1-2H3,(H2,20,21,28)
InChIKeyOLRDBDCUWXXKMH-UHFFFAOYSA-N
XLogP0.89
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 50.89
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

methyl (4S)-4-[2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1041116
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
[6-methyl-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 3386685
methyl (4R)-6-methyl-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1122262
methyl (4S)-4-[2-[2-[2-[(4S)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98152304
methyl (4S)-4-[2-[[2-[(4S)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98152299
methyl (4R)-4-(2-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871507
methyl 4-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4244990
[4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46802526
2-methoxyethyl (4R)-4-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8015041
methyl 4-(3-ethoxy-2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2934081
ethyl (4R)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291601

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-4-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-methyl-4-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3907020) is methyl 6-methyl-4-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-4-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-methyl-4-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=S)NC1c1ccccc1OCC(=O)N1CCOCC1.
What is the InChIKey of methyl 6-methyl-4-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OLRDBDCUWXXKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-12-16(18(24)25-2)17(21-19(28)20-12)13-5-3-4-6-14(13)27-11-15(23)22-7-9-26-10-8-22/h3-6,17H,7-11H2,1-2H3,(H2,20,21,28).
What are the key properties of methyl 6-methyl-4-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-methyl-4-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-4-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3907020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).