N'-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine

C17H30BN5O2 — CID 99867431

IUPACN'-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine
SMILESCC1(C)OB(c2cnc(N3CC[C@@H](CNCCN)C3)nc2)OC1(C)C
InChIInChI=1S/C17H30BN5O2/c1-16(2)17(3,4)25-18(24-16)14-10-21-15(22-11-14)23-8-5-13(12-23)9-20-7-6-19/h10-11,13,20H,5-9,12,19H2,1-4H3/t13-/m0/s1
InChIKeyIBTXVCOERYQYEP-ZDUSSCGKSA-N
MW347.27 g/mol
LogP0.15
Rot. Bonds6

About N'-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine

N'-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine (PubChem CID 99867431) has the molecular formula C17H30BN5O2 and a molecular weight of 347.27 g/mol. Its IUPAC name is N'-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine
PubChem CID99867431
Molecular FormulaC17H30BN5O2
Molecular Weight347.27 g/mol
Exact Mass347.25
IUPAC NameN'-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine
SMILESCC1(C)OB(c2cnc(N3CC[C@@H](CNCCN)C3)nc2)OC1(C)C
InChIInChI=1S/C17H30BN5O2/c1-16(2)17(3,4)25-18(24-16)14-10-21-15(22-11-14)23-8-5-13(12-23)9-20-7-6-19/h10-11,13,20H,5-9,12,19H2,1-4H3/t13-/m0/s1
InChIKeyIBTXVCOERYQYEP-ZDUSSCGKSA-N
XLogP0.15
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine (CID 99867431) is N'-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine is CC1(C)OB(c2cnc(N3CC[C@@H](CNCCN)C3)nc2)OC1(C)C.
What is the InChIKey of N'-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine?
The InChIKey is IBTXVCOERYQYEP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H30BN5O2/c1-16(2)17(3,4)25-18(24-16)14-10-21-15(22-11-14)23-8-5-13(12-23)9-20-7-6-19/h10-11,13,20H,5-9,12,19H2,1-4H3/t13-/m0/s1.
What are the key properties of N'-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine?
N'-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine has a molecular weight of 347.27 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 99867431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).