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

C19H34BN5O2 — CID 71647655

IUPACN-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCN(CC1CCCN(CCN)C1)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C19H34BN5O2/c1-18(2)19(3,4)27-20(26-18)16-11-22-17(23-12-16)24(5)13-15-7-6-9-25(14-15)10-8-21/h11-12,15H,6-10,13-14,21H2,1-5H3
InChIKeySMPFFUMVJLMTGR-UHFFFAOYSA-N
MW375.33 g/mol
LogP0.88
Rot. Bonds6

About 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

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 (PubChem CID 71647655) has the molecular formula C19H34BN5O2 and a molecular weight of 375.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
PubChem CID71647655
Molecular FormulaC19H34BN5O2
Molecular Weight375.33 g/mol
Exact Mass375.28
IUPAC NameN-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCN(CC1CCCN(CCN)C1)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C19H34BN5O2/c1-18(2)19(3,4)27-20(26-18)16-11-22-17(23-12-16)24(5)13-15-7-6-9-25(14-15)10-8-21/h11-12,15H,6-10,13-14,21H2,1-5H3
InChIKeySMPFFUMVJLMTGR-UHFFFAOYSA-N
XLogP0.88
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 71647077
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
2-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol
CID 99884856
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
tert-butyl (3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 99867914
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-[(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
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-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]ethanamine
CID 71633968
2-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine
CID 99867774
N'-methyl-N'-[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]ethane-1,2-diamine
CID 99867944

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CC1CCCN(CCN)C1)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 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?
The InChIKey is SMPFFUMVJLMTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34BN5O2/c1-18(2)19(3,4)27-20(26-18)16-11-22-17(23-12-16)24(5)13-15-7-6-9-25(14-15)10-8-21/h11-12,15H,6-10,13-14,21H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 375.33 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71647655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).