1-(4-methylsulfanyl-6-morpholin-4-yl-2-phenylpyrimidin-5-yl)ethanone

C17H19N3O2S — CID 780203

IUPAC1-(4-methylsulfanyl-6-morpholin-4-yl-2-phenylpyrimidin-5-yl)ethanone
SMILESCSc1nc(-c2ccccc2)nc(N2CCOCC2)c1C(C)=O
InChIInChI=1S/C17H19N3O2S/c1-12(21)14-16(20-8-10-22-11-9-20)18-15(19-17(14)23-2)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3
InChIKeyMQSRVOBGPGKVPS-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.90
Rot. Bonds4

About 1-(4-methylsulfanyl-6-morpholin-4-yl-2-phenylpyrimidin-5-yl)ethanone

1-(4-methylsulfanyl-6-morpholin-4-yl-2-phenylpyrimidin-5-yl)ethanone (PubChem CID 780203) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-(4-methylsulfanyl-6-morpholin-4-yl-2-phenylpyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylsulfanyl-6-morpholin-4-yl-2-phenylpyrimidin-5-yl)ethanone
PubChem CID780203
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name1-(4-methylsulfanyl-6-morpholin-4-yl-2-phenylpyrimidin-5-yl)ethanone
SMILESCSc1nc(-c2ccccc2)nc(N2CCOCC2)c1C(C)=O
InChIInChI=1S/C17H19N3O2S/c1-12(21)14-16(20-8-10-22-11-9-20)18-15(19-17(14)23-2)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3
InChIKeyMQSRVOBGPGKVPS-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-Acetyl-6-(methylsulfanyl)-2-phenylpyrimidin-4-YL]-2-methylpropanamide
CID 4067705
1-[4-Amino-6-(methylthio)-2-phenyl-5-pyrimidinyl]ethanone
CID 2834002
1-(4-Methylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-5-yl)ethanone
CID 766644
N-[5-acetyl-6-(methylsulfanyl)-2-phenylpyrimidin-4-yl]acetamide
CID 2870744
4-{6-[(4-Methylphenyl)sulfanyl]-2-phenyl-4-pyrimidinyl}morpholine
CID 1484653
Ethyl 6-(4-morpholinyl)-2-phenyl-4-pyrimidinyl sulfide
CID 4461938
7-(2-fluorophenyl)-1,3-dimethyl-5-((2-morpholino-2-oxoethyl)thio)pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 18561752
1-[4-Amino-6-(benzylthio)-2-phenyl-5-pyrimidinyl]ethanone
CID 42560846
1-[4,6-Bis(methylthio)-2-phenyl-5-pyrimidinyl]ethanone
CID 672426
Cambridge id 5948728
CID 760990
Isopropyl 6-(4-morpholinyl)-2-phenyl-4-pyrimidinyl sulfide
CID 852313
1,3-dimethyl-5-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)-7-phenylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 7110415

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanyl-6-morpholin-4-yl-2-phenylpyrimidin-5-yl)ethanone?
The IUPAC name of 1-(4-methylsulfanyl-6-morpholin-4-yl-2-phenylpyrimidin-5-yl)ethanone (CID 780203) is 1-(4-methylsulfanyl-6-morpholin-4-yl-2-phenylpyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(4-methylsulfanyl-6-morpholin-4-yl-2-phenylpyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(4-methylsulfanyl-6-morpholin-4-yl-2-phenylpyrimidin-5-yl)ethanone is CSc1nc(-c2ccccc2)nc(N2CCOCC2)c1C(C)=O.
What is the InChIKey of 1-(4-methylsulfanyl-6-morpholin-4-yl-2-phenylpyrimidin-5-yl)ethanone?
The InChIKey is MQSRVOBGPGKVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-12(21)14-16(20-8-10-22-11-9-20)18-15(19-17(14)23-2)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3.
What are the key properties of 1-(4-methylsulfanyl-6-morpholin-4-yl-2-phenylpyrimidin-5-yl)ethanone?
1-(4-methylsulfanyl-6-morpholin-4-yl-2-phenylpyrimidin-5-yl)ethanone has a molecular weight of 329.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanyl-6-morpholin-4-yl-2-phenylpyrimidin-5-yl)ethanone is sourced from PubChem (CID 780203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).