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

C18H32BN5O2 — CID 99867944

IUPACN'-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
SMILESCN(CCN)[C@H]1CCCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C18H32BN5O2/c1-17(2)18(3,4)26-19(25-17)14-11-21-16(22-12-14)24-9-6-7-15(13-24)23(5)10-8-20/h11-12,15H,6-10,13,20H2,1-5H3/t15-/m0/s1
InChIKeyGZWLDNFYSDRUHB-HNNXBMFYSA-N
MW361.30 g/mol
LogP0.64
Rot. Bonds5

About 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

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 (PubChem CID 99867944) has the molecular formula C18H32BN5O2 and a molecular weight of 361.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-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
PubChem CID99867944
Molecular FormulaC18H32BN5O2
Molecular Weight361.30 g/mol
Exact Mass361.26
IUPAC NameN'-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
SMILESCN(CCN)[C@H]1CCCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C18H32BN5O2/c1-17(2)18(3,4)26-19(25-17)14-11-21-16(22-12-14)24-9-6-7-15(13-24)23(5)10-8-20/h11-12,15H,6-10,13,20H2,1-5H3/t15-/m0/s1
InChIKeyGZWLDNFYSDRUHB-HNNXBMFYSA-N
XLogP0.64
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCN)[C@H]1CCCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1.
What is the InChIKey of 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?
The InChIKey is GZWLDNFYSDRUHB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H32BN5O2/c1-17(2)18(3,4)26-19(25-17)14-11-21-16(22-12-14)24-9-6-7-15(13-24)23(5)10-8-20/h11-12,15H,6-10,13,20H2,1-5H3/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 361.30 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99867944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).