ethyl 4-(4-chlorophenyl)-6-methyl-2-morpholin-4-ylsulfanylpyrimidine-5-carboxylate

C18H20ClN3O3S — CID 102102483

IUPACethyl 4-(4-chlorophenyl)-6-methyl-2-morpholin-4-ylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(SN2CCOCC2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O3S/c1-3-25-17(23)15-12(2)20-18(26-22-8-10-24-11-9-22)21-16(15)13-4-6-14(19)7-5-13/h4-7H,3,8-11H2,1-2H3
InChIKeyHCOPBNHRUQWPAJ-UHFFFAOYSA-N
MW393.90 g/mol
LogP3.62
Rot. Bonds5

About ethyl 4-(4-chlorophenyl)-6-methyl-2-morpholin-4-ylsulfanylpyrimidine-5-carboxylate

ethyl 4-(4-chlorophenyl)-6-methyl-2-morpholin-4-ylsulfanylpyrimidine-5-carboxylate (PubChem CID 102102483) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-6-methyl-2-morpholin-4-ylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-6-methyl-2-morpholin-4-ylsulfanylpyrimidine-5-carboxylate
PubChem CID102102483
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Nameethyl 4-(4-chlorophenyl)-6-methyl-2-morpholin-4-ylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(SN2CCOCC2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O3S/c1-3-25-17(23)15-12(2)20-18(26-22-8-10-24-11-9-22)21-16(15)13-4-6-14(19)7-5-13/h4-7H,3,8-11H2,1-2H3
InChIKeyHCOPBNHRUQWPAJ-UHFFFAOYSA-N
XLogP3.62
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate
CID 134843538
ethyl 5,6-bis(4-chlorophenyl)-3-(morpholin-4-ylmethyl)pyrazine-2-carboxylate
CID 69142821
diethyl 2-(4-chlorophenyl)-4,6-dimethylpyridine-3,5-dicarboxylate
CID 122366670
ethyl 4-methyl-2-morpholin-4-yl-6-(4-nitrophenyl)pyrimidine-5-carboxylate
CID 132531713
ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 122369282
ethyl 2-chloro-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
CID 163743025
ethyl 4-methyl-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carboxylate
CID 168654698
ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-phenyltriazol-1-yl)pyrimidine-5-carboxylate
CID 139227987
ethyl 5,6-bis(4-chlorophenyl)-3-(hydroxymethyl)pyrazine-2-carboxylate
CID 69142158
ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate
CID 131866480
ethyl 2-(4-chlorophenyl)-4-cyclopentyloxy-6-methylpyrimidine-5-carboxylate
CID 70261328
5,6-bis(4-chlorophenyl)-3-ethoxycarbonylpyrazine-2-carboxylic acid;2,3-bis(4-chlorophenyl)furo[3,4-b]pyrazine-5,7-dione
CID 87887897

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-6-methyl-2-morpholin-4-ylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-6-methyl-2-morpholin-4-ylsulfanylpyrimidine-5-carboxylate (CID 102102483) is ethyl 4-(4-chlorophenyl)-6-methyl-2-morpholin-4-ylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-6-methyl-2-morpholin-4-ylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-6-methyl-2-morpholin-4-ylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(SN2CCOCC2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-6-methyl-2-morpholin-4-ylsulfanylpyrimidine-5-carboxylate?
The InChIKey is HCOPBNHRUQWPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-3-25-17(23)15-12(2)20-18(26-22-8-10-24-11-9-22)21-16(15)13-4-6-14(19)7-5-13/h4-7H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-(4-chlorophenyl)-6-methyl-2-morpholin-4-ylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(4-chlorophenyl)-6-methyl-2-morpholin-4-ylsulfanylpyrimidine-5-carboxylate has a molecular weight of 393.90 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-6-methyl-2-morpholin-4-ylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 102102483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).