2,3-dimethylbutan-2-yloxy-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]borinic acid

C16H23BN4O2 — CID 123245799

IUPAC2,3-dimethylbutan-2-yloxy-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]borinic acid
SMILESCc1nccc(Nc2cc(B(O)OC(C)(C)C(C)C)ccn2)n1
InChIInChI=1S/C16H23BN4O2/c1-11(2)16(4,5)23-17(22)13-6-8-19-15(10-13)21-14-7-9-18-12(3)20-14/h6-11,22H,1-5H3,(H,18,19,20,21)
InChIKeyIGPPZLHHANMRCH-UHFFFAOYSA-N
MW314.20 g/mol
LogP2.06
Rot. Bonds6

About 2,3-dimethylbutan-2-yloxy-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]borinic acid

2,3-dimethylbutan-2-yloxy-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]borinic acid (PubChem CID 123245799) has the molecular formula C16H23BN4O2 and a molecular weight of 314.20 g/mol. Its IUPAC name is 2,3-dimethylbutan-2-yloxy-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]borinic acid.

Molecular Properties

Compound Name2,3-dimethylbutan-2-yloxy-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]borinic acid
PubChem CID123245799
Molecular FormulaC16H23BN4O2
Molecular Weight314.20 g/mol
Exact Mass314.19
IUPAC Name2,3-dimethylbutan-2-yloxy-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]borinic acid
SMILESCc1nccc(Nc2cc(B(O)OC(C)(C)C(C)C)ccn2)n1
InChIInChI=1S/C16H23BN4O2/c1-11(2)16(4,5)23-17(22)13-6-8-19-15(10-13)21-14-7-9-18-12(3)20-14/h6-11,22H,1-5H3,(H,18,19,20,21)
InChIKeyIGPPZLHHANMRCH-UHFFFAOYSA-N
XLogP2.06
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol
CID 53341522
2-(Pyridin-4-yl)pyrimidin-4-amine
CID 2804233
2-methyl-N-[2-(3-pyridinyl)-4-pyrimidinyl]propanamide
CID 1488506
N-[2-(3-pyridinyl)-4-pyrimidinyl]propanamide
CID 1488512
N-tert-butyl-6-cyclopropyl-2-pyridin-2-ylpyrimidin-4-amine
CID 44522097
2-N,4-N-dipentylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 56661929
4-(4-methylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 112885082
4-(4-methylpiperidin-1-yl)-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine
CID 162660041
1-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol
CID 53341523
2-(Piperazin-1-yl)pyridine-5-boronic acid, pinacol ester
CID 16217946
3-methyl-N-[2-(4-pyridinyl)-4-pyrimidinyl]butanamide
CID 1488507
5-[(3,4-Dimethylpyridin-1-ium-1-yl)methyl]-2-methylpyrimidin-4-amine chloride
CID 24892504

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutan-2-yloxy-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]borinic acid?
The IUPAC name of 2,3-dimethylbutan-2-yloxy-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]borinic acid (CID 123245799) is 2,3-dimethylbutan-2-yloxy-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]borinic acid.
What is the SMILES notation for 2,3-dimethylbutan-2-yloxy-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]borinic acid?
The canonical SMILES for 2,3-dimethylbutan-2-yloxy-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]borinic acid is Cc1nccc(Nc2cc(B(O)OC(C)(C)C(C)C)ccn2)n1.
What is the InChIKey of 2,3-dimethylbutan-2-yloxy-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]borinic acid?
The InChIKey is IGPPZLHHANMRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BN4O2/c1-11(2)16(4,5)23-17(22)13-6-8-19-15(10-13)21-14-7-9-18-12(3)20-14/h6-11,22H,1-5H3,(H,18,19,20,21).
What are the key properties of 2,3-dimethylbutan-2-yloxy-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]borinic acid?
2,3-dimethylbutan-2-yloxy-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]borinic acid has a molecular weight of 314.20 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutan-2-yloxy-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]borinic acid is sourced from PubChem (CID 123245799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).