2-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]ethanamine

C18H31BN4O4S — CID 71633968

IUPAC2-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]ethanamine
SMILESCC1(C)OB(c2cnc(S(=O)(=O)CC3CCN(CCN)CC3)nc2)OC1(C)C
InChIInChI=1S/C18H31BN4O4S/c1-17(2)18(3,4)27-19(26-17)15-11-21-16(22-12-15)28(24,25)13-14-5-8-23(9-6-14)10-7-20/h11-12,14H,5-10,13,20H2,1-4H3
InChIKeySXHCSPAZJMELNF-UHFFFAOYSA-N
MW410.35 g/mol
LogP0.22
Rot. Bonds6

About 2-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]ethanamine

2-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]ethanamine (PubChem CID 71633968) has the molecular formula C18H31BN4O4S and a molecular weight of 410.35 g/mol. Its IUPAC name is 2-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]ethanamine
PubChem CID71633968
Molecular FormulaC18H31BN4O4S
Molecular Weight410.35 g/mol
Exact Mass410.22
IUPAC Name2-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]ethanamine
SMILESCC1(C)OB(c2cnc(S(=O)(=O)CC3CCN(CCN)CC3)nc2)OC1(C)C
InChIInChI=1S/C18H31BN4O4S/c1-17(2)18(3,4)27-19(26-17)15-11-21-16(22-12-15)28(24,25)13-14-5-8-23(9-6-14)10-7-20/h11-12,14H,5-10,13,20H2,1-4H3
InChIKeySXHCSPAZJMELNF-UHFFFAOYSA-N
XLogP0.22
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]pyrrolidin-1-yl]ethanamine
CID 99867536
2-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanol
CID 71633994
N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-N-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 71633844
2-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine
CID 99867787
2-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanamine
CID 99867569
N-[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 71646822
(2S)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]propan-1-one
CID 99867510
2-[(3R)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanamine
CID 99935212
N-[1-(2-aminoethyl)piperidin-3-yl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 71647077
2-chloro-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylethyl]piperidin-1-yl]ethanone
CID 71633980
N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 99867918
N-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 71647655

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]ethanamine?
The IUPAC name of 2-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]ethanamine (CID 71633968) is 2-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]ethanamine?
The canonical SMILES for 2-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]ethanamine is CC1(C)OB(c2cnc(S(=O)(=O)CC3CCN(CCN)CC3)nc2)OC1(C)C.
What is the InChIKey of 2-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]ethanamine?
The InChIKey is SXHCSPAZJMELNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BN4O4S/c1-17(2)18(3,4)27-19(26-17)15-11-21-16(22-12-15)28(24,25)13-14-5-8-23(9-6-14)10-7-20/h11-12,14H,5-10,13,20H2,1-4H3.
What are the key properties of 2-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]ethanamine?
2-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]ethanamine has a molecular weight of 410.35 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]ethanamine is sourced from PubChem (CID 71633968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).