2-ethyl-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]butanamide

C21H23N3O2S — CID 46331830

IUPAC2-ethyl-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]butanamide
SMILESCCC(CC)C(=O)Nc1ccccc1SCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C21H23N3O2S/c1-3-15(4-2)21(26)23-17-9-5-6-10-18(17)27-14-16-13-20(25)24-12-8-7-11-19(24)22-16/h5-13,15H,3-4,14H2,1-2H3,(H,23,26)
InChIKeyOTNMBIIYGSBMDU-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.36
Rot. Bonds7

About 2-ethyl-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]butanamide

2-ethyl-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]butanamide (PubChem CID 46331830) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-ethyl-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]butanamide
PubChem CID46331830
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-ethyl-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]butanamide
SMILESCCC(CC)C(=O)Nc1ccccc1SCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C21H23N3O2S/c1-3-15(4-2)21(26)23-17-9-5-6-10-18(17)27-14-16-13-20(25)24-12-8-7-11-19(24)22-16/h5-13,15H,3-4,14H2,1-2H3,(H,23,26)
InChIKeyOTNMBIIYGSBMDU-UHFFFAOYSA-N
XLogP4.36
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]butanamide?
The IUPAC name of 2-ethyl-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]butanamide (CID 46331830) is 2-ethyl-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]butanamide.
What is the SMILES notation for 2-ethyl-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]butanamide?
The canonical SMILES for 2-ethyl-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]butanamide is CCC(CC)C(=O)Nc1ccccc1SCc1cc(=O)n2ccccc2n1.
What is the InChIKey of 2-ethyl-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]butanamide?
The InChIKey is OTNMBIIYGSBMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-3-15(4-2)21(26)23-17-9-5-6-10-18(17)27-14-16-13-20(25)24-12-8-7-11-19(24)22-16/h5-13,15H,3-4,14H2,1-2H3,(H,23,26).
What are the key properties of 2-ethyl-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]butanamide?
2-ethyl-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]butanamide has a molecular weight of 381.50 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]butanamide is sourced from PubChem (CID 46331830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).