4-[benzyl(3-oxopropyl)amino]-6-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde

C16H16ClN3O2S — CID 89026717

IUPAC4-[benzyl(3-oxopropyl)amino]-6-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1nc(Cl)c(C=O)c(N(CCC=O)Cc2ccccc2)n1
InChIInChI=1S/C16H16ClN3O2S/c1-23-16-18-14(17)13(11-22)15(19-16)20(8-5-9-21)10-12-6-3-2-4-7-12/h2-4,6-7,9,11H,5,8,10H2,1H3
InChIKeyFUWJANYZXQLHTD-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.26
Rot. Bonds8

About 4-[benzyl(3-oxopropyl)amino]-6-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde

4-[benzyl(3-oxopropyl)amino]-6-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde (PubChem CID 89026717) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is 4-[benzyl(3-oxopropyl)amino]-6-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-[benzyl(3-oxopropyl)amino]-6-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde
PubChem CID89026717
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Name4-[benzyl(3-oxopropyl)amino]-6-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1nc(Cl)c(C=O)c(N(CCC=O)Cc2ccccc2)n1
InChIInChI=1S/C16H16ClN3O2S/c1-23-16-18-14(17)13(11-22)15(19-16)20(8-5-9-21)10-12-6-3-2-4-7-12/h2-4,6-7,9,11H,5,8,10H2,1H3
InChIKeyFUWJANYZXQLHTD-UHFFFAOYSA-N
XLogP3.26
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(3-oxopropyl)amino]-6-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-[benzyl(3-oxopropyl)amino]-6-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde (CID 89026717) is 4-[benzyl(3-oxopropyl)amino]-6-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-[benzyl(3-oxopropyl)amino]-6-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-[benzyl(3-oxopropyl)amino]-6-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde is CSc1nc(Cl)c(C=O)c(N(CCC=O)Cc2ccccc2)n1.
What is the InChIKey of 4-[benzyl(3-oxopropyl)amino]-6-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde?
The InChIKey is FUWJANYZXQLHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c1-23-16-18-14(17)13(11-22)15(19-16)20(8-5-9-21)10-12-6-3-2-4-7-12/h2-4,6-7,9,11H,5,8,10H2,1H3.
What are the key properties of 4-[benzyl(3-oxopropyl)amino]-6-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde?
4-[benzyl(3-oxopropyl)amino]-6-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde has a molecular weight of 349.84 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(3-oxopropyl)amino]-6-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 89026717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).