butanedioic acid;4,6-dimethyl-2-(2-piperidin-1-ylethylsulfanyl)pyrimidine

C17H27N3O4S — CID 2842667

IUPACbutanedioic acid;4,6-dimethyl-2-(2-piperidin-1-ylethylsulfanyl)pyrimidine
SMILESCc1cc(C)nc(SCCN2CCCCC2)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C13H21N3S.C4H6O4/c1-11-10-12(2)15-13(14-11)17-9-8-16-6-4-3-5-7-16;5-3(6)1-2-4(7)8/h10H,3-9H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyFLLUQXMWVPPBJI-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.61
Rot. Bonds7

About butanedioic acid;4,6-dimethyl-2-(2-piperidin-1-ylethylsulfanyl)pyrimidine

butanedioic acid;4,6-dimethyl-2-(2-piperidin-1-ylethylsulfanyl)pyrimidine (PubChem CID 2842667) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is butanedioic acid;4,6-dimethyl-2-(2-piperidin-1-ylethylsulfanyl)pyrimidine.

Molecular Properties

Compound Namebutanedioic acid;4,6-dimethyl-2-(2-piperidin-1-ylethylsulfanyl)pyrimidine
PubChem CID2842667
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Namebutanedioic acid;4,6-dimethyl-2-(2-piperidin-1-ylethylsulfanyl)pyrimidine
SMILESCc1cc(C)nc(SCCN2CCCCC2)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C13H21N3S.C4H6O4/c1-11-10-12(2)15-13(14-11)17-9-8-16-6-4-3-5-7-16;5-3(6)1-2-4(7)8/h10H,3-9H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyFLLUQXMWVPPBJI-UHFFFAOYSA-N
XLogP2.61
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;4,6-dimethyl-2-(2-piperidin-1-ylethylsulfanyl)pyrimidine?
The IUPAC name of butanedioic acid;4,6-dimethyl-2-(2-piperidin-1-ylethylsulfanyl)pyrimidine (CID 2842667) is butanedioic acid;4,6-dimethyl-2-(2-piperidin-1-ylethylsulfanyl)pyrimidine.
What is the SMILES notation for butanedioic acid;4,6-dimethyl-2-(2-piperidin-1-ylethylsulfanyl)pyrimidine?
The canonical SMILES for butanedioic acid;4,6-dimethyl-2-(2-piperidin-1-ylethylsulfanyl)pyrimidine is Cc1cc(C)nc(SCCN2CCCCC2)n1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;4,6-dimethyl-2-(2-piperidin-1-ylethylsulfanyl)pyrimidine?
The InChIKey is FLLUQXMWVPPBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S.C4H6O4/c1-11-10-12(2)15-13(14-11)17-9-8-16-6-4-3-5-7-16;5-3(6)1-2-4(7)8/h10H,3-9H2,1-2H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;4,6-dimethyl-2-(2-piperidin-1-ylethylsulfanyl)pyrimidine?
butanedioic acid;4,6-dimethyl-2-(2-piperidin-1-ylethylsulfanyl)pyrimidine has a molecular weight of 369.49 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;4,6-dimethyl-2-(2-piperidin-1-ylethylsulfanyl)pyrimidine is sourced from PubChem (CID 2842667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).