2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine;dihydrochloride

C12H25Cl2N3S — CID 169005052

IUPAC2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine;dihydrochloride
SMILESC1CN=C(SCCCCN2CCCC2)NC1.Cl.Cl
InChIInChI=1S/C12H23N3S.2ClH/c1-2-9-15(8-1)10-3-4-11-16-12-13-6-5-7-14-12;;/h1-11H2,(H,13,14);2*1H
InChIKeyILICOCROXOKADS-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.79
Rot. Bonds5

About 2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine;dihydrochloride

2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine;dihydrochloride (PubChem CID 169005052) has the molecular formula C12H25Cl2N3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine;dihydrochloride.

Molecular Properties

Compound Name2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine;dihydrochloride
PubChem CID169005052
Molecular FormulaC12H25Cl2N3S
Molecular Weight314.33 g/mol
Exact Mass313.11
IUPAC Name2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine;dihydrochloride
SMILESC1CN=C(SCCCCN2CCCC2)NC1.Cl.Cl
InChIInChI=1S/C12H23N3S.2ClH/c1-2-9-15(8-1)10-3-4-11-16-12-13-6-5-7-14-12;;/h1-11H2,(H,13,14);2*1H
InChIKeyILICOCROXOKADS-UHFFFAOYSA-N
XLogP2.79
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.79
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine;dihydrochloride?
The IUPAC name of 2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine;dihydrochloride (CID 169005052) is 2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine;dihydrochloride.
What is the SMILES notation for 2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine;dihydrochloride?
The canonical SMILES for 2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine;dihydrochloride is C1CN=C(SCCCCN2CCCC2)NC1.Cl.Cl.
What is the InChIKey of 2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine;dihydrochloride?
The InChIKey is ILICOCROXOKADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S.2ClH/c1-2-9-15(8-1)10-3-4-11-16-12-13-6-5-7-14-12;;/h1-11H2,(H,13,14);2*1H.
What are the key properties of 2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine;dihydrochloride?
2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine;dihydrochloride has a molecular weight of 314.33 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine;dihydrochloride is sourced from PubChem (CID 169005052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).