ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-3-carboxylate

C19H29N3O4S — CID 42739442

IUPACethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-3-carboxylate
SMILESCCCC(Sc1nc(C)cc(=O)n1C)C(=O)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C19H29N3O4S/c1-5-8-15(27-19-20-13(3)11-16(23)21(19)4)17(24)22-10-7-9-14(12-22)18(25)26-6-2/h11,14-15H,5-10,12H2,1-4H3
InChIKeyJZTVWGJANUDJJK-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.15
Rot. Bonds7

About ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-3-carboxylate

ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-3-carboxylate (PubChem CID 42739442) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-3-carboxylate
PubChem CID42739442
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Nameethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-3-carboxylate
SMILESCCCC(Sc1nc(C)cc(=O)n1C)C(=O)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C19H29N3O4S/c1-5-8-15(27-19-20-13(3)11-16(23)21(19)4)17(24)22-10-7-9-14(12-22)18(25)26-6-2/h11,14-15H,5-10,12H2,1-4H3
InChIKeyJZTVWGJANUDJJK-UHFFFAOYSA-N
XLogP2.15
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-3-carboxylate (CID 42739442) is ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-3-carboxylate is CCCC(Sc1nc(C)cc(=O)n1C)C(=O)N1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-3-carboxylate?
The InChIKey is JZTVWGJANUDJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-5-8-15(27-19-20-13(3)11-16(23)21(19)4)17(24)22-10-7-9-14(12-22)18(25)26-6-2/h11,14-15H,5-10,12H2,1-4H3.
What are the key properties of ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-3-carboxylate?
ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-3-carboxylate has a molecular weight of 395.53 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 42739442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).