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

C16H25N3O4S — CID 2842528

IUPACbutanedioic acid;4,6-dimethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
SMILESCc1cc(C)nc(SCCN2CCCC2)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C12H19N3S.C4H6O4/c1-10-9-11(2)14-12(13-10)16-8-7-15-5-3-4-6-15;5-3(6)1-2-4(7)8/h9H,3-8H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyICJFKDPMOWDVDU-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.22
Rot. Bonds7

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

butanedioic acid;4,6-dimethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine (PubChem CID 2842528) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is butanedioic acid;4,6-dimethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine.

Molecular Properties

Compound Namebutanedioic acid;4,6-dimethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
PubChem CID2842528
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Namebutanedioic acid;4,6-dimethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
SMILESCc1cc(C)nc(SCCN2CCCC2)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C12H19N3S.C4H6O4/c1-10-9-11(2)14-12(13-10)16-8-7-15-5-3-4-6-15;5-3(6)1-2-4(7)8/h9H,3-8H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyICJFKDPMOWDVDU-UHFFFAOYSA-N
XLogP2.22
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.22
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-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
The IUPAC name of butanedioic acid;4,6-dimethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine (CID 2842528) is butanedioic acid;4,6-dimethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine.
What is the SMILES notation for butanedioic acid;4,6-dimethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
The canonical SMILES for butanedioic acid;4,6-dimethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine is Cc1cc(C)nc(SCCN2CCCC2)n1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;4,6-dimethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
The InChIKey is ICJFKDPMOWDVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S.C4H6O4/c1-10-9-11(2)14-12(13-10)16-8-7-15-5-3-4-6-15;5-3(6)1-2-4(7)8/h9H,3-8H2,1-2H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;4,6-dimethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
butanedioic acid;4,6-dimethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine has a molecular weight of 355.46 g/mol, XLogP of 2.22, 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-pyrrolidin-1-ylethylsulfanyl)pyrimidine is sourced from PubChem (CID 2842528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).