4,6-dimethyl-2-(3-pyrrolidin-2-ylpropylsulfanyl)pyrimidine

C13H21N3S — CID 62480857

IUPAC4,6-dimethyl-2-(3-pyrrolidin-2-ylpropylsulfanyl)pyrimidine
SMILESCc1cc(C)nc(SCCCC2CCCN2)n1
InChIInChI=1S/C13H21N3S/c1-10-9-11(2)16-13(15-10)17-8-4-6-12-5-3-7-14-12/h9,12,14H,3-8H2,1-2H3
InChIKeyIMZMUVJFMWFAKU-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.72
Rot. Bonds5

About 4,6-dimethyl-2-(3-pyrrolidin-2-ylpropylsulfanyl)pyrimidine

4,6-dimethyl-2-(3-pyrrolidin-2-ylpropylsulfanyl)pyrimidine (PubChem CID 62480857) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 4,6-dimethyl-2-(3-pyrrolidin-2-ylpropylsulfanyl)pyrimidine.

Molecular Properties

Compound Name4,6-dimethyl-2-(3-pyrrolidin-2-ylpropylsulfanyl)pyrimidine
PubChem CID62480857
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name4,6-dimethyl-2-(3-pyrrolidin-2-ylpropylsulfanyl)pyrimidine
SMILESCc1cc(C)nc(SCCCC2CCCN2)n1
InChIInChI=1S/C13H21N3S/c1-10-9-11(2)16-13(15-10)17-8-4-6-12-5-3-7-14-12/h9,12,14H,3-8H2,1-2H3
InChIKeyIMZMUVJFMWFAKU-UHFFFAOYSA-N
XLogP2.72
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,6-dimethyl-2-(2-piperidin-2-ylethylsulfanyl)pyrimidine;hydrochloride
CID 72716590
4,6-dimethyl-N-(2-pyrrolidin-2-ylethyl)pyrimidin-2-amine
CID 114794364
4-chloro-6-methyl-2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]pyrimidine
CID 97163210
2-[3-(4-bromophenyl)sulfanylpropyl]pyrrolidine
CID 62478365
2-(3-pyrrolidin-2-ylpropylsulfanyl)pyridine
CID 62480493
4-methyl-5-(3-pyrrolidin-2-ylpropylsulfanyl)-1,3-thiazol-2-amine
CID 62479790
1-methyl-4-(3-pyrrolidin-2-ylpropylsulfanyl)pyrazole
CID 62480496
2-(3-methylsulfanylpropyl)pyrrolidine
CID 62479260
4-methyl-2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 136789522
1-methyl-5-(3-pyrrolidin-2-ylpropylsulfanyl)tetrazole
CID 62480319
2-chloro-4-methyl-6-(3-piperidin-2-ylpropoxy)pyrimidine;hydrochloride
CID 71638609
4,6-dimethyl-N-(piperidin-2-ylmethyl)pyrimidin-2-amine;hydrochloride
CID 71638393

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-(3-pyrrolidin-2-ylpropylsulfanyl)pyrimidine?
The IUPAC name of 4,6-dimethyl-2-(3-pyrrolidin-2-ylpropylsulfanyl)pyrimidine (CID 62480857) is 4,6-dimethyl-2-(3-pyrrolidin-2-ylpropylsulfanyl)pyrimidine.
What is the SMILES notation for 4,6-dimethyl-2-(3-pyrrolidin-2-ylpropylsulfanyl)pyrimidine?
The canonical SMILES for 4,6-dimethyl-2-(3-pyrrolidin-2-ylpropylsulfanyl)pyrimidine is Cc1cc(C)nc(SCCCC2CCCN2)n1.
What is the InChIKey of 4,6-dimethyl-2-(3-pyrrolidin-2-ylpropylsulfanyl)pyrimidine?
The InChIKey is IMZMUVJFMWFAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-10-9-11(2)16-13(15-10)17-8-4-6-12-5-3-7-14-12/h9,12,14H,3-8H2,1-2H3.
What are the key properties of 4,6-dimethyl-2-(3-pyrrolidin-2-ylpropylsulfanyl)pyrimidine?
4,6-dimethyl-2-(3-pyrrolidin-2-ylpropylsulfanyl)pyrimidine has a molecular weight of 251.40 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(3-pyrrolidin-2-ylpropylsulfanyl)pyrimidine is sourced from PubChem (CID 62480857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).