4-(3-aminocyclobutyl)-6-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]pyrimidin-2-amine;dihydrochloride

C20H29Cl2N5S — CID 154902651

IUPAC4-(3-aminocyclobutyl)-6-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]pyrimidin-2-amine;dihydrochloride
SMILESCc1cccc(SC2CCN(c3cc(C4CC(N)C4)nc(N)n3)CC2)c1.Cl.Cl
InChIInChI=1S/C20H27N5S.2ClH/c1-13-3-2-4-17(9-13)26-16-5-7-25(8-6-16)19-12-18(23-20(22)24-19)14-10-15(21)11-14;;/h2-4,9,12,14-16H,5-8,10-11,21H2,1H3,(H2,22,23,24);2*1H
InChIKeyUJKFGMBBLJVGFZ-UHFFFAOYSA-N
MW442.46 g/mol
LogP4.18
Rot. Bonds4

About 4-(3-aminocyclobutyl)-6-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]pyrimidin-2-amine;dihydrochloride

4-(3-aminocyclobutyl)-6-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]pyrimidin-2-amine;dihydrochloride (PubChem CID 154902651) has the molecular formula C20H29Cl2N5S and a molecular weight of 442.46 g/mol. Its IUPAC name is 4-(3-aminocyclobutyl)-6-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]pyrimidin-2-amine;dihydrochloride.

Molecular Properties

Compound Name4-(3-aminocyclobutyl)-6-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]pyrimidin-2-amine;dihydrochloride
PubChem CID154902651
Molecular FormulaC20H29Cl2N5S
Molecular Weight442.46 g/mol
Exact Mass441.15
IUPAC Name4-(3-aminocyclobutyl)-6-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]pyrimidin-2-amine;dihydrochloride
SMILESCc1cccc(SC2CCN(c3cc(C4CC(N)C4)nc(N)n3)CC2)c1.Cl.Cl
InChIInChI=1S/C20H27N5S.2ClH/c1-13-3-2-4-17(9-13)26-16-5-7-25(8-6-16)19-12-18(23-20(22)24-19)14-10-15(21)11-14;;/h2-4,9,12,14-16H,5-8,10-11,21H2,1H3,(H2,22,23,24);2*1H
InChIKeyUJKFGMBBLJVGFZ-UHFFFAOYSA-N
XLogP4.18
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminocyclobutyl)-6-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]pyrimidin-2-amine;dihydrochloride?
The IUPAC name of 4-(3-aminocyclobutyl)-6-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]pyrimidin-2-amine;dihydrochloride (CID 154902651) is 4-(3-aminocyclobutyl)-6-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]pyrimidin-2-amine;dihydrochloride.
What is the SMILES notation for 4-(3-aminocyclobutyl)-6-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]pyrimidin-2-amine;dihydrochloride?
The canonical SMILES for 4-(3-aminocyclobutyl)-6-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]pyrimidin-2-amine;dihydrochloride is Cc1cccc(SC2CCN(c3cc(C4CC(N)C4)nc(N)n3)CC2)c1.Cl.Cl.
What is the InChIKey of 4-(3-aminocyclobutyl)-6-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]pyrimidin-2-amine;dihydrochloride?
The InChIKey is UJKFGMBBLJVGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5S.2ClH/c1-13-3-2-4-17(9-13)26-16-5-7-25(8-6-16)19-12-18(23-20(22)24-19)14-10-15(21)11-14;;/h2-4,9,12,14-16H,5-8,10-11,21H2,1H3,(H2,22,23,24);2*1H.
What are the key properties of 4-(3-aminocyclobutyl)-6-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]pyrimidin-2-amine;dihydrochloride?
4-(3-aminocyclobutyl)-6-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]pyrimidin-2-amine;dihydrochloride has a molecular weight of 442.46 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminocyclobutyl)-6-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]pyrimidin-2-amine;dihydrochloride is sourced from PubChem (CID 154902651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).