methyl 1-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]piperidine-3-carboxylate

C14H19N3O4S — CID 136782662

IUPACmethyl 1-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)c2cc(=O)[nH]c(CSC)n2)C1
InChIInChI=1S/C14H19N3O4S/c1-21-14(20)9-4-3-5-17(7-9)13(19)10-6-12(18)16-11(15-10)8-22-2/h6,9H,3-5,7-8H2,1-2H3,(H,15,16,18)
InChIKeyNMUVVODXVDOSDO-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.66
Rot. Bonds4

About methyl 1-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]piperidine-3-carboxylate

methyl 1-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]piperidine-3-carboxylate (PubChem CID 136782662) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is methyl 1-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]piperidine-3-carboxylate
PubChem CID136782662
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Namemethyl 1-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)c2cc(=O)[nH]c(CSC)n2)C1
InChIInChI=1S/C14H19N3O4S/c1-21-14(20)9-4-3-5-17(7-9)13(19)10-6-12(18)16-11(15-10)8-22-2/h6,9H,3-5,7-8H2,1-2H3,(H,15,16,18)
InChIKeyNMUVVODXVDOSDO-UHFFFAOYSA-N
XLogP0.66
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]piperidine-3-carboxylate (CID 136782662) is methyl 1-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)c2cc(=O)[nH]c(CSC)n2)C1.
What is the InChIKey of methyl 1-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is NMUVVODXVDOSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-21-14(20)9-4-3-5-17(7-9)13(19)10-6-12(18)16-11(15-10)8-22-2/h6,9H,3-5,7-8H2,1-2H3,(H,15,16,18).
What are the key properties of methyl 1-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]piperidine-3-carboxylate?
methyl 1-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 136782662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).