3-[2-(methoxymethyl)-6-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride

C17H30Cl2N4OS — CID 154902827

IUPAC3-[2-(methoxymethyl)-6-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride
SMILESCOCc1nc(C2CC(N)C2)cc(N2CCC(CSC)CC2)n1.Cl.Cl
InChIInChI=1S/C17H28N4OS.2ClH/c1-22-10-16-19-15(13-7-14(18)8-13)9-17(20-16)21-5-3-12(4-6-21)11-23-2;;/h9,12-14H,3-8,10-11,18H2,1-2H3;2*1H
InChIKeyKQKXQWMVPYPOCP-UHFFFAOYSA-N
MW409.43 g/mol
LogP3.25
Rot. Bonds6

About 3-[2-(methoxymethyl)-6-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride

3-[2-(methoxymethyl)-6-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride (PubChem CID 154902827) has the molecular formula C17H30Cl2N4OS and a molecular weight of 409.43 g/mol. Its IUPAC name is 3-[2-(methoxymethyl)-6-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride.

Molecular Properties

Compound Name3-[2-(methoxymethyl)-6-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride
PubChem CID154902827
Molecular FormulaC17H30Cl2N4OS
Molecular Weight409.43 g/mol
Exact Mass408.15
IUPAC Name3-[2-(methoxymethyl)-6-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride
SMILESCOCc1nc(C2CC(N)C2)cc(N2CCC(CSC)CC2)n1.Cl.Cl
InChIInChI=1S/C17H28N4OS.2ClH/c1-22-10-16-19-15(13-7-14(18)8-13)9-17(20-16)21-5-3-12(4-6-21)11-23-2;;/h9,12-14H,3-8,10-11,18H2,1-2H3;2*1H
InChIKeyKQKXQWMVPYPOCP-UHFFFAOYSA-N
XLogP3.25
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-(methoxymethyl)-6-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride with MolForge

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Related Compounds

4-(3-aminocyclobutyl)-6-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-amine
CID 91772177
3-[2-(methoxymethyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride
CID 154902523
3-[2-(methoxymethyl)-6-(4-pyridin-4-ylpiperidin-1-yl)pyrimidin-4-yl]cyclobutan-1-amine
CID 91782421
N-[1-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide;dihydrochloride
CID 154902260
3-[2-(methoxymethyl)-6-(4-thiomorpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]cyclobutan-1-amine
CID 91766574
4-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide;dihydrochloride
CID 154902331
3-[2-(methoxymethyl)-6-(6-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride
CID 154903312
3-[2-(methoxymethyl)-6-[3-(1,3-thiazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine
CID 91768169
1-[4-[6-(3-aminocyclobutyl)-2-cyclopropylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methoxyethanone;dihydrochloride
CID 154901743
6-(3-aminocyclobutyl)-N-[2-(4-chloropyrazol-1-yl)ethyl]-2-(methoxymethyl)pyrimidin-4-amine
CID 91760895
4-(3-aminocyclobutyl)-6-[4-(4-methoxyphenoxy)piperidin-1-yl]pyrimidin-2-amine
CID 91772222
2-(methoxymethyl)-6-(3-propylpyrrolidin-1-yl)pyrimidin-4-amine
CID 113419522

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methoxymethyl)-6-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride?
The IUPAC name of 3-[2-(methoxymethyl)-6-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride (CID 154902827) is 3-[2-(methoxymethyl)-6-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride.
What is the SMILES notation for 3-[2-(methoxymethyl)-6-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride?
The canonical SMILES for 3-[2-(methoxymethyl)-6-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride is COCc1nc(C2CC(N)C2)cc(N2CCC(CSC)CC2)n1.Cl.Cl.
What is the InChIKey of 3-[2-(methoxymethyl)-6-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride?
The InChIKey is KQKXQWMVPYPOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS.2ClH/c1-22-10-16-19-15(13-7-14(18)8-13)9-17(20-16)21-5-3-12(4-6-21)11-23-2;;/h9,12-14H,3-8,10-11,18H2,1-2H3;2*1H.
What are the key properties of 3-[2-(methoxymethyl)-6-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride?
3-[2-(methoxymethyl)-6-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride has a molecular weight of 409.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methoxymethyl)-6-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride is sourced from PubChem (CID 154902827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).