6-(3-aminocyclobutyl)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]pyrimidin-4-amine;dihydrochloride

C18H25Cl3N4S — CID 154901870

IUPAC6-(3-aminocyclobutyl)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]pyrimidin-4-amine;dihydrochloride
SMILESCl.Cl.NC1CC(c2cc(NCCCSCc3ccccc3Cl)ncn2)C1
InChIInChI=1S/C18H23ClN4S.2ClH/c19-16-5-2-1-4-13(16)11-24-7-3-6-21-18-10-17(22-12-23-18)14-8-15(20)9-14;;/h1-2,4-5,10,12,14-15H,3,6-9,11,20H2,(H,21,22,23);2*1H
InChIKeyCXQMNPISCHIFLW-UHFFFAOYSA-N
MW435.85 g/mol
LogP4.91
Rot. Bonds8

About 6-(3-aminocyclobutyl)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]pyrimidin-4-amine;dihydrochloride

6-(3-aminocyclobutyl)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]pyrimidin-4-amine;dihydrochloride (PubChem CID 154901870) has the molecular formula C18H25Cl3N4S and a molecular weight of 435.85 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]pyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]pyrimidin-4-amine;dihydrochloride
PubChem CID154901870
Molecular FormulaC18H25Cl3N4S
Molecular Weight435.85 g/mol
Exact Mass434.09
IUPAC Name6-(3-aminocyclobutyl)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]pyrimidin-4-amine;dihydrochloride
SMILESCl.Cl.NC1CC(c2cc(NCCCSCc3ccccc3Cl)ncn2)C1
InChIInChI=1S/C18H23ClN4S.2ClH/c19-16-5-2-1-4-13(16)11-24-7-3-6-21-18-10-17(22-12-23-18)14-8-15(20)9-14;;/h1-2,4-5,10,12,14-15H,3,6-9,11,20H2,(H,21,22,23);2*1H
InChIKeyCXQMNPISCHIFLW-UHFFFAOYSA-N
XLogP4.91
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.85
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-(3-aminocyclobutyl)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]pyrimidin-4-amine;dihydrochloride?
The IUPAC name of 6-(3-aminocyclobutyl)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]pyrimidin-4-amine;dihydrochloride (CID 154901870) is 6-(3-aminocyclobutyl)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]pyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for 6-(3-aminocyclobutyl)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]pyrimidin-4-amine;dihydrochloride?
The canonical SMILES for 6-(3-aminocyclobutyl)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]pyrimidin-4-amine;dihydrochloride is Cl.Cl.NC1CC(c2cc(NCCCSCc3ccccc3Cl)ncn2)C1.
What is the InChIKey of 6-(3-aminocyclobutyl)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]pyrimidin-4-amine;dihydrochloride?
The InChIKey is CXQMNPISCHIFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4S.2ClH/c19-16-5-2-1-4-13(16)11-24-7-3-6-21-18-10-17(22-12-23-18)14-8-15(20)9-14;;/h1-2,4-5,10,12,14-15H,3,6-9,11,20H2,(H,21,22,23);2*1H.
What are the key properties of 6-(3-aminocyclobutyl)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]pyrimidin-4-amine;dihydrochloride?
6-(3-aminocyclobutyl)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]pyrimidin-4-amine;dihydrochloride has a molecular weight of 435.85 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 154901870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).