3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[3-(2-methylpropoxy)propyl]propanamide

C16H27N3O3S — CID 137302364

IUPAC3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[3-(2-methylpropoxy)propyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)NCCCOCC(C)C)c(=O)[nH]1
InChIInChI=1S/C16H27N3O3S/c1-11(2)10-22-9-5-8-17-14(20)7-6-13-12(3)18-16(23-4)19-15(13)21/h11H,5-10H2,1-4H3,(H,17,20)(H,18,19,21)
InChIKeyQKGZFUZSDQYSRW-UHFFFAOYSA-N
MW341.48 g/mol
LogP1.91
Rot. Bonds10

About 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[3-(2-methylpropoxy)propyl]propanamide

3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[3-(2-methylpropoxy)propyl]propanamide (PubChem CID 137302364) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[3-(2-methylpropoxy)propyl]propanamide.

Molecular Properties

Compound Name3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[3-(2-methylpropoxy)propyl]propanamide
PubChem CID137302364
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[3-(2-methylpropoxy)propyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)NCCCOCC(C)C)c(=O)[nH]1
InChIInChI=1S/C16H27N3O3S/c1-11(2)10-22-9-5-8-17-14(20)7-6-13-12(3)18-16(23-4)19-15(13)21/h11H,5-10H2,1-4H3,(H,17,20)(H,18,19,21)
InChIKeyQKGZFUZSDQYSRW-UHFFFAOYSA-N
XLogP1.91
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[3-(2-methylpropoxy)propyl]propanamide?
The IUPAC name of 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[3-(2-methylpropoxy)propyl]propanamide (CID 137302364) is 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[3-(2-methylpropoxy)propyl]propanamide.
What is the SMILES notation for 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[3-(2-methylpropoxy)propyl]propanamide?
The canonical SMILES for 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[3-(2-methylpropoxy)propyl]propanamide is CSc1nc(C)c(CCC(=O)NCCCOCC(C)C)c(=O)[nH]1.
What is the InChIKey of 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[3-(2-methylpropoxy)propyl]propanamide?
The InChIKey is QKGZFUZSDQYSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-11(2)10-22-9-5-8-17-14(20)7-6-13-12(3)18-16(23-4)19-15(13)21/h11H,5-10H2,1-4H3,(H,17,20)(H,18,19,21).
What are the key properties of 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[3-(2-methylpropoxy)propyl]propanamide?
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[3-(2-methylpropoxy)propyl]propanamide has a molecular weight of 341.48 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[3-(2-methylpropoxy)propyl]propanamide is sourced from PubChem (CID 137302364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).