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

C20H25BN4O4 — CID 144708346

IUPACN-(2,2-dimethylpropyl)-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide
SMILESCc1cc(C)nc(C(=O)N(CC(C)(C)C)NC(=O)c2ccc3c(c2)B(O)OC3)n1
InChIInChI=1S/C20H25BN4O4/c1-12-8-13(2)23-17(22-12)19(27)25(11-20(3,4)5)24-18(26)14-6-7-15-10-29-21(28)16(15)9-14/h6-9,28H,10-11H2,1-5H3,(H,24,26)
InChIKeyOHBGWFBUQPSTDK-UHFFFAOYSA-N
MW396.26 g/mol
LogP1.14
Rot. Bonds3

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

N-(2,2-dimethylpropyl)-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide (PubChem CID 144708346) has the molecular formula C20H25BN4O4 and a molecular weight of 396.26 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide
PubChem CID144708346
Molecular FormulaC20H25BN4O4
Molecular Weight396.26 g/mol
Exact Mass396.20
IUPAC NameN-(2,2-dimethylpropyl)-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide
SMILESCc1cc(C)nc(C(=O)N(CC(C)(C)C)NC(=O)c2ccc3c(c2)B(O)OC3)n1
InChIInChI=1S/C20H25BN4O4/c1-12-8-13(2)23-17(22-12)19(27)25(11-20(3,4)5)24-18(26)14-6-7-15-10-29-21(28)16(15)9-14/h6-9,28H,10-11H2,1-5H3,(H,24,26)
InChIKeyOHBGWFBUQPSTDK-UHFFFAOYSA-N
XLogP1.14
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 51.14
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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Related Compounds

N-tert-butyl-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide
CID 86281660
2-[2-[ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]acetic acid
CID 163369804
1-hydroxy-N-(pyridin-3-ylmethyl)-3H-2,1-benzoxaborole-6-carboxamide
CID 157476227
ethane;S-methyl 1-hydroxy-3H-2,1-benzoxaborole-6-carbothioate
CID 163369772
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079
N-tert-butyl-N'-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-2,6-dimethylpyridine-4-carbohydrazide
CID 86281929
5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one
CID 159456075
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide
CID 58404201
ethane;N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide
CID 143267078
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one
CID 147159189
(3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoic acid
CID 170523758
N-[(2S,3S)-4-(cyclopentylamino)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
CID 174145985

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide?
The IUPAC name of N-(2,2-dimethylpropyl)-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide (CID 144708346) is N-(2,2-dimethylpropyl)-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide?
The canonical SMILES for N-(2,2-dimethylpropyl)-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide is Cc1cc(C)nc(C(=O)N(CC(C)(C)C)NC(=O)c2ccc3c(c2)B(O)OC3)n1.
What is the InChIKey of N-(2,2-dimethylpropyl)-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide?
The InChIKey is OHBGWFBUQPSTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BN4O4/c1-12-8-13(2)23-17(22-12)19(27)25(11-20(3,4)5)24-18(26)14-6-7-15-10-29-21(28)16(15)9-14/h6-9,28H,10-11H2,1-5H3,(H,24,26).
What are the key properties of N-(2,2-dimethylpropyl)-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide?
N-(2,2-dimethylpropyl)-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide has a molecular weight of 396.26 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide is sourced from PubChem (CID 144708346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).