N-tert-butyl-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide

C19H23BN4O4 — CID 86281660

IUPACN-tert-butyl-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide
SMILESCc1cc(C)nc(C(=O)N(NC(=O)c2ccc3c(c2)B(O)OC3)C(C)(C)C)n1
InChIInChI=1S/C19H23BN4O4/c1-11-8-12(2)22-16(21-11)18(26)24(19(3,4)5)23-17(25)13-6-7-14-10-28-20(27)15(14)9-13/h6-9,27H,10H2,1-5H3,(H,23,25)
InChIKeyMJJCODSJJXFGLQ-UHFFFAOYSA-N
MW382.23 g/mol
LogP0.90
Rot. Bonds2

About N-tert-butyl-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide

N-tert-butyl-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide (PubChem CID 86281660) has the molecular formula C19H23BN4O4 and a molecular weight of 382.23 g/mol. Its IUPAC name is N-tert-butyl-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide.

Molecular Properties

Compound NameN-tert-butyl-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide
PubChem CID86281660
Molecular FormulaC19H23BN4O4
Molecular Weight382.23 g/mol
Exact Mass382.18
IUPAC NameN-tert-butyl-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide
SMILESCc1cc(C)nc(C(=O)N(NC(=O)c2ccc3c(c2)B(O)OC3)C(C)(C)C)n1
InChIInChI=1S/C19H23BN4O4/c1-11-8-12(2)22-16(21-11)18(26)24(19(3,4)5)23-17(25)13-6-7-14-10-28-20(27)15(14)9-13/h6-9,27H,10H2,1-5H3,(H,23,25)
InChIKeyMJJCODSJJXFGLQ-UHFFFAOYSA-N
XLogP0.90
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide?
The IUPAC name of N-tert-butyl-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide (CID 86281660) is N-tert-butyl-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide.
What is the SMILES notation for N-tert-butyl-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide?
The canonical SMILES for N-tert-butyl-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide is Cc1cc(C)nc(C(=O)N(NC(=O)c2ccc3c(c2)B(O)OC3)C(C)(C)C)n1.
What is the InChIKey of N-tert-butyl-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide?
The InChIKey is MJJCODSJJXFGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BN4O4/c1-11-8-12(2)22-16(21-11)18(26)24(19(3,4)5)23-17(25)13-6-7-14-10-28-20(27)15(14)9-13/h6-9,27H,10H2,1-5H3,(H,23,25).
What are the key properties of N-tert-butyl-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide?
N-tert-butyl-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide has a molecular weight of 382.23 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide is sourced from PubChem (CID 86281660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).