2-ethylsulfanyl-4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde

C15H22N4O2S — CID 100514983

IUPAC2-ethylsulfanyl-4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde
SMILESCCSc1nc(N2CCCC2)c(C=O)c(N2CCOCC2)n1
InChIInChI=1S/C15H22N4O2S/c1-2-22-15-16-13(18-5-3-4-6-18)12(11-20)14(17-15)19-7-9-21-10-8-19/h11H,2-10H2,1H3
InChIKeyKAWUMILISJSAQH-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.84
Rot. Bonds5

About 2-ethylsulfanyl-4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde

2-ethylsulfanyl-4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde (PubChem CID 100514983) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-ethylsulfanyl-4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-ethylsulfanyl-4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde
PubChem CID100514983
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name2-ethylsulfanyl-4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde
SMILESCCSc1nc(N2CCCC2)c(C=O)c(N2CCOCC2)n1
InChIInChI=1S/C15H22N4O2S/c1-2-22-15-16-13(18-5-3-4-6-18)12(11-20)14(17-15)19-7-9-21-10-8-19/h11H,2-10H2,1H3
InChIKeyKAWUMILISJSAQH-UHFFFAOYSA-N
XLogP1.84
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-2-ethylsulfanyl-6-morpholin-4-ylpteridin-7-yl)morpholine
CID 172797921
4-(4-chloro-6-ethylsulfanyl-1,3,5-triazin-2-yl)morpholine
CID 62866324
4-[2-(4-fluorophenyl)ethynyl]-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbaldehyde
CID 25172125
2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carbaldehyde
CID 28905472
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 16903095
2-ethylsulfanyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 99987768
4-chloro-2-methyl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde
CID 80732052
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,3-dimethylbutanamide
CID 16902985
N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-1-(2-morpholin-4-yl-3-pyridinyl)methanamine
CID 26336284
9-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 818578
1-[(1Z,3Z)-hexa-1,3-dienyl]-4-morpholin-4-yl-6-oxopyrimidine-5-carbaldehyde
CID 142887755
(4-ethylsulfanyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazine
CID 80925076

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde?
The IUPAC name of 2-ethylsulfanyl-4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde (CID 100514983) is 2-ethylsulfanyl-4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-ethylsulfanyl-4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde?
The canonical SMILES for 2-ethylsulfanyl-4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde is CCSc1nc(N2CCCC2)c(C=O)c(N2CCOCC2)n1.
What is the InChIKey of 2-ethylsulfanyl-4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde?
The InChIKey is KAWUMILISJSAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-2-22-15-16-13(18-5-3-4-6-18)12(11-20)14(17-15)19-7-9-21-10-8-19/h11H,2-10H2,1H3.
What are the key properties of 2-ethylsulfanyl-4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde?
2-ethylsulfanyl-4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde has a molecular weight of 322.43 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 100514983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).