butanedioic acid;2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-dimethylethanamine

C14H23N3O4S — CID 2842911

IUPACbutanedioic acid;2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-dimethylethanamine
SMILESCc1cc(C)nc(SCCN(C)C)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C10H17N3S.C4H6O4/c1-8-7-9(2)12-10(11-8)14-6-5-13(3)4;5-3(6)1-2-4(7)8/h7H,5-6H2,1-4H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyQFAMFEIEKWGUNY-UHFFFAOYSA-N
MW329.42 g/mol
LogP1.68
Rot. Bonds7

About butanedioic acid;2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-dimethylethanamine

butanedioic acid;2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-dimethylethanamine (PubChem CID 2842911) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is butanedioic acid;2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Namebutanedioic acid;2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-dimethylethanamine
PubChem CID2842911
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Namebutanedioic acid;2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-dimethylethanamine
SMILESCc1cc(C)nc(SCCN(C)C)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C10H17N3S.C4H6O4/c1-8-7-9(2)12-10(11-8)14-6-5-13(3)4;5-3(6)1-2-4(7)8/h7H,5-6H2,1-4H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyQFAMFEIEKWGUNY-UHFFFAOYSA-N
XLogP1.68
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-dimethylethanamine?
The IUPAC name of butanedioic acid;2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-dimethylethanamine (CID 2842911) is butanedioic acid;2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for butanedioic acid;2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-dimethylethanamine?
The canonical SMILES for butanedioic acid;2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-dimethylethanamine is Cc1cc(C)nc(SCCN(C)C)n1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-dimethylethanamine?
The InChIKey is QFAMFEIEKWGUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S.C4H6O4/c1-8-7-9(2)12-10(11-8)14-6-5-13(3)4;5-3(6)1-2-4(7)8/h7H,5-6H2,1-4H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-dimethylethanamine?
butanedioic acid;2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-dimethylethanamine has a molecular weight of 329.42 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 2842911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).