3-(6-methyl-2-pyridinyl)propyl 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate

C18H23N3O3S — CID 137287411

IUPAC3-(6-methyl-2-pyridinyl)propyl 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OCCCc2cccc(C)n2)c(=O)[nH]1
InChIInChI=1S/C18H23N3O3S/c1-12-6-4-7-14(19-12)8-5-11-24-16(22)10-9-15-13(2)20-18(25-3)21-17(15)23/h4,6-7H,5,8-11H2,1-3H3,(H,20,21,23)
InChIKeySTFCYDKOBBNABE-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.61
Rot. Bonds8

About 3-(6-methyl-2-pyridinyl)propyl 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate

3-(6-methyl-2-pyridinyl)propyl 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate (PubChem CID 137287411) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-(6-methyl-2-pyridinyl)propyl 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name3-(6-methyl-2-pyridinyl)propyl 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
PubChem CID137287411
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name3-(6-methyl-2-pyridinyl)propyl 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OCCCc2cccc(C)n2)c(=O)[nH]1
InChIInChI=1S/C18H23N3O3S/c1-12-6-4-7-14(19-12)8-5-11-24-16(22)10-9-15-13(2)20-18(25-3)21-17(15)23/h4,6-7H,5,8-11H2,1-3H3,(H,20,21,23)
InChIKeySTFCYDKOBBNABE-UHFFFAOYSA-N
XLogP2.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(6-methyl-2-pyridinyl)propyl 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate?
The IUPAC name of 3-(6-methyl-2-pyridinyl)propyl 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate (CID 137287411) is 3-(6-methyl-2-pyridinyl)propyl 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate.
What is the SMILES notation for 3-(6-methyl-2-pyridinyl)propyl 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate?
The canonical SMILES for 3-(6-methyl-2-pyridinyl)propyl 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate is CSc1nc(C)c(CCC(=O)OCCCc2cccc(C)n2)c(=O)[nH]1.
What is the InChIKey of 3-(6-methyl-2-pyridinyl)propyl 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate?
The InChIKey is STFCYDKOBBNABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-12-6-4-7-14(19-12)8-5-11-24-16(22)10-9-15-13(2)20-18(25-3)21-17(15)23/h4,6-7H,5,8-11H2,1-3H3,(H,20,21,23).
What are the key properties of 3-(6-methyl-2-pyridinyl)propyl 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate?
3-(6-methyl-2-pyridinyl)propyl 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate has a molecular weight of 361.47 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2-pyridinyl)propyl 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate is sourced from PubChem (CID 137287411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).