4-[2-(4-fluorophenyl)ethynyl]-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbaldehyde

C18H16FN3O2S — CID 25172125

IUPAC4-[2-(4-fluorophenyl)ethynyl]-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbaldehyde
SMILESCSc1nc(C#Cc2ccc(F)cc2)c(C=O)c(N2CCOCC2)n1
InChIInChI=1S/C18H16FN3O2S/c1-25-18-20-16(7-4-13-2-5-14(19)6-3-13)15(12-23)17(21-18)22-8-10-24-11-9-22/h2-3,5-6,12H,8-11H2,1H3
InChIKeyPJBVYPYMEAQBKW-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.39
Rot. Bonds3

About 4-[2-(4-fluorophenyl)ethynyl]-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbaldehyde

4-[2-(4-fluorophenyl)ethynyl]-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbaldehyde (PubChem CID 25172125) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethynyl]-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethynyl]-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbaldehyde
PubChem CID25172125
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name4-[2-(4-fluorophenyl)ethynyl]-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbaldehyde
SMILESCSc1nc(C#Cc2ccc(F)cc2)c(C=O)c(N2CCOCC2)n1
InChIInChI=1S/C18H16FN3O2S/c1-25-18-20-16(7-4-13-2-5-14(19)6-3-13)15(12-23)17(21-18)22-8-10-24-11-9-22/h2-3,5-6,12H,8-11H2,1H3
InChIKeyPJBVYPYMEAQBKW-UHFFFAOYSA-N
XLogP2.39
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 155809027
2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carbaldehyde
CID 28905472
2-ethylsulfanyl-4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde
CID 100514983
4-(2-methylsulfanylquinazolin-4-yl)morpholine
CID 658307
4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 100514912
4-chloro-6-[4-[2-[4-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 102049001
4-(2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine
CID 117101498
4-[6-(4-fluorophenyl)-3-methyl-1,2,4-triazin-5-yl]morpholine
CID 6405048
2-[2-(4-fluorophenyl)ethenyl]-4,6-dimorpholin-4-ylpyrimidin-5-amine
CID 66913072
2-morpholin-4-yl-4-(2-phenylethynyl)-6-[3-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde
CID 102417261
9-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 818578
13-(4-fluorophenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102356016

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)ethynyl]-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-[2-(4-fluorophenyl)ethynyl]-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbaldehyde (CID 25172125) is 4-[2-(4-fluorophenyl)ethynyl]-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethynyl]-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethynyl]-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbaldehyde is CSc1nc(C#Cc2ccc(F)cc2)c(C=O)c(N2CCOCC2)n1.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethynyl]-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbaldehyde?
The InChIKey is PJBVYPYMEAQBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-25-18-20-16(7-4-13-2-5-14(19)6-3-13)15(12-23)17(21-18)22-8-10-24-11-9-22/h2-3,5-6,12H,8-11H2,1H3.
What are the key properties of 4-[2-(4-fluorophenyl)ethynyl]-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbaldehyde?
4-[2-(4-fluorophenyl)ethynyl]-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbaldehyde has a molecular weight of 357.41 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethynyl]-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 25172125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).