5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-dihydro-1H-pyrimidine;dihydrochloride

C14H29Cl2N3S — CID 169005301

IUPAC5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-dihydro-1H-pyrimidine;dihydrochloride
SMILESCC1(C)CN=C(SCCCCN2CCCC2)NC1.Cl.Cl
InChIInChI=1S/C14H27N3S.2ClH/c1-14(2)11-15-13(16-12-14)18-10-6-5-9-17-7-3-4-8-17;;/h3-12H2,1-2H3,(H,15,16);2*1H
InChIKeyYUICOVRYMMJMHP-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.42
Rot. Bonds5

About 5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-dihydro-1H-pyrimidine;dihydrochloride

5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-dihydro-1H-pyrimidine;dihydrochloride (PubChem CID 169005301) has the molecular formula C14H29Cl2N3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-dihydro-1H-pyrimidine;dihydrochloride.

Molecular Properties

Compound Name5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-dihydro-1H-pyrimidine;dihydrochloride
PubChem CID169005301
Molecular FormulaC14H29Cl2N3S
Molecular Weight342.38 g/mol
Exact Mass341.15
IUPAC Name5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-dihydro-1H-pyrimidine;dihydrochloride
SMILESCC1(C)CN=C(SCCCCN2CCCC2)NC1.Cl.Cl
InChIInChI=1S/C14H27N3S.2ClH/c1-14(2)11-15-13(16-12-14)18-10-6-5-9-17-7-3-4-8-17;;/h3-12H2,1-2H3,(H,15,16);2*1H
InChIKeyYUICOVRYMMJMHP-UHFFFAOYSA-N
XLogP3.42
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.42
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 5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-dihydro-1H-pyrimidine;dihydrochloride?
The IUPAC name of 5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-dihydro-1H-pyrimidine;dihydrochloride (CID 169005301) is 5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-dihydro-1H-pyrimidine;dihydrochloride.
What is the SMILES notation for 5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-dihydro-1H-pyrimidine;dihydrochloride?
The canonical SMILES for 5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-dihydro-1H-pyrimidine;dihydrochloride is CC1(C)CN=C(SCCCCN2CCCC2)NC1.Cl.Cl.
What is the InChIKey of 5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-dihydro-1H-pyrimidine;dihydrochloride?
The InChIKey is YUICOVRYMMJMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S.2ClH/c1-14(2)11-15-13(16-12-14)18-10-6-5-9-17-7-3-4-8-17;;/h3-12H2,1-2H3,(H,15,16);2*1H.
What are the key properties of 5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-dihydro-1H-pyrimidine;dihydrochloride?
5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-dihydro-1H-pyrimidine;dihydrochloride has a molecular weight of 342.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-dihydro-1H-pyrimidine;dihydrochloride is sourced from PubChem (CID 169005301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).