ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate

C17H19N3O2S — CID 1474606

IUPACethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1N1CCSCC1
InChIInChI=1S/C17H19N3O2S/c1-2-22-17(21)14-12-18-15(13-6-4-3-5-7-13)19-16(14)20-8-10-23-11-9-20/h3-7,12H,2,8-11H2,1H3
InChIKeyIQJABAILEOBESO-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.87
Rot. Bonds4

About ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate

ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate (PubChem CID 1474606) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate
PubChem CID1474606
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Nameethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1N1CCSCC1
InChIInChI=1S/C17H19N3O2S/c1-2-22-17(21)14-12-18-15(13-6-4-3-5-7-13)19-16(14)20-8-10-23-11-9-20/h3-7,12H,2,8-11H2,1H3
InChIKeyIQJABAILEOBESO-UHFFFAOYSA-N
XLogP2.87
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate
CID 59517593
ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate
CID 108772756
ethyl 2-pyridin-3-yl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate
CID 59517680
ethyl 4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate
CID 108772805
N-cyclopropyl-2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxamide
CID 83289853
ethyl 4-thiomorpholin-4-ylquinoline-3-carboxylate
CID 52805665
ethyl 4-methyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylate
CID 46397674
ethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 108776903
ethyl 2-(4-methoxyphenyl)-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylate
CID 108773563
ethyl 2-(furan-2-yl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 59517674
2-phenyl-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 42669942
ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate (CID 1474606) is ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)nc1N1CCSCC1.
What is the InChIKey of ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate?
The InChIKey is IQJABAILEOBESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-2-22-17(21)14-12-18-15(13-6-4-3-5-7-13)19-16(14)20-8-10-23-11-9-20/h3-7,12H,2,8-11H2,1H3.
What are the key properties of ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate?
ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate has a molecular weight of 329.43 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 1474606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).