6-(3-aminocyclobutyl)-N-(2-cyclohexylsulfanylethyl)-2-cyclopropylpyrimidin-4-amine;dihydrochloride

C19H32Cl2N4S — CID 154901879

IUPAC6-(3-aminocyclobutyl)-N-(2-cyclohexylsulfanylethyl)-2-cyclopropylpyrimidin-4-amine;dihydrochloride
SMILESCl.Cl.NC1CC(c2cc(NCCSC3CCCCC3)nc(C3CC3)n2)C1
InChIInChI=1S/C19H30N4S.2ClH/c20-15-10-14(11-15)17-12-18(23-19(22-17)13-6-7-13)21-8-9-24-16-4-2-1-3-5-16;;/h12-16H,1-11,20H2,(H,21,22,23);2*1H
InChIKeyXXHKRLTVKVSXCK-UHFFFAOYSA-N
MW419.47 g/mol
LogP4.88
Rot. Bonds7

About 6-(3-aminocyclobutyl)-N-(2-cyclohexylsulfanylethyl)-2-cyclopropylpyrimidin-4-amine;dihydrochloride

6-(3-aminocyclobutyl)-N-(2-cyclohexylsulfanylethyl)-2-cyclopropylpyrimidin-4-amine;dihydrochloride (PubChem CID 154901879) has the molecular formula C19H32Cl2N4S and a molecular weight of 419.47 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-N-(2-cyclohexylsulfanylethyl)-2-cyclopropylpyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-N-(2-cyclohexylsulfanylethyl)-2-cyclopropylpyrimidin-4-amine;dihydrochloride
PubChem CID154901879
Molecular FormulaC19H32Cl2N4S
Molecular Weight419.47 g/mol
Exact Mass418.17
IUPAC Name6-(3-aminocyclobutyl)-N-(2-cyclohexylsulfanylethyl)-2-cyclopropylpyrimidin-4-amine;dihydrochloride
SMILESCl.Cl.NC1CC(c2cc(NCCSC3CCCCC3)nc(C3CC3)n2)C1
InChIInChI=1S/C19H30N4S.2ClH/c20-15-10-14(11-15)17-12-18(23-19(22-17)13-6-7-13)21-8-9-24-16-4-2-1-3-5-16;;/h12-16H,1-11,20H2,(H,21,22,23);2*1H
InChIKeyXXHKRLTVKVSXCK-UHFFFAOYSA-N
XLogP4.88
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.88
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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Related Compounds

1-[2-[[6-(3-aminocyclobutyl)-2-cyclopropylpyrimidin-4-yl]amino]ethyl]pyrrolidin-2-one;dihydrochloride
CID 154902473
2-cyclohexyl-6-cyclopropyl-N-propylpyrimidin-4-amine
CID 63486677
N'-[6-(3-aminocyclobutyl)-2-cyclopropylpyrimidin-4-yl]-N-pyridin-3-ylethane-1,2-diamine;dihydrochloride
CID 154902435
6-(3-aminocyclobutyl)-2-cyclopropyl-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]pyrimidin-4-amine;dihydrochloride
CID 154902388
6-(3-aminocyclobutyl)-2-cyclopropyl-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]pyrimidin-4-amine
CID 91761753
2-[2-[[6-(3-aminocyclobutyl)-2-cyclopropylpyrimidin-4-yl]amino]ethyl]-4-methyl-1H-pyrimidin-6-one
CID 136664988
6-(3-aminocyclobutyl)-2-cyclopropyl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine
CID 91782142
6-(3-aminocyclobutyl)-2-cyclopropyl-N-[(5-methylpyrazin-2-yl)methyl]pyrimidin-4-amine;dihydrochloride
CID 154901872
6-(3-aminocyclobutyl)-2-cyclopropyl-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]pyrimidin-4-amine
CID 91790373
6-(3-aminocyclobutyl)-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropylpyrimidin-4-amine;dihydrochloride
CID 154901707
6-(3-aminocyclobutyl)-2-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine
CID 91795318
6-cyclopropyl-2-(4-methylcyclohexyl)-N-propylpyrimidin-4-amine
CID 63486835

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)-N-(2-cyclohexylsulfanylethyl)-2-cyclopropylpyrimidin-4-amine;dihydrochloride?
The IUPAC name of 6-(3-aminocyclobutyl)-N-(2-cyclohexylsulfanylethyl)-2-cyclopropylpyrimidin-4-amine;dihydrochloride (CID 154901879) is 6-(3-aminocyclobutyl)-N-(2-cyclohexylsulfanylethyl)-2-cyclopropylpyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for 6-(3-aminocyclobutyl)-N-(2-cyclohexylsulfanylethyl)-2-cyclopropylpyrimidin-4-amine;dihydrochloride?
The canonical SMILES for 6-(3-aminocyclobutyl)-N-(2-cyclohexylsulfanylethyl)-2-cyclopropylpyrimidin-4-amine;dihydrochloride is Cl.Cl.NC1CC(c2cc(NCCSC3CCCCC3)nc(C3CC3)n2)C1.
What is the InChIKey of 6-(3-aminocyclobutyl)-N-(2-cyclohexylsulfanylethyl)-2-cyclopropylpyrimidin-4-amine;dihydrochloride?
The InChIKey is XXHKRLTVKVSXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4S.2ClH/c20-15-10-14(11-15)17-12-18(23-19(22-17)13-6-7-13)21-8-9-24-16-4-2-1-3-5-16;;/h12-16H,1-11,20H2,(H,21,22,23);2*1H.
What are the key properties of 6-(3-aminocyclobutyl)-N-(2-cyclohexylsulfanylethyl)-2-cyclopropylpyrimidin-4-amine;dihydrochloride?
6-(3-aminocyclobutyl)-N-(2-cyclohexylsulfanylethyl)-2-cyclopropylpyrimidin-4-amine;dihydrochloride has a molecular weight of 419.47 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)-N-(2-cyclohexylsulfanylethyl)-2-cyclopropylpyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 154901879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).