methane;2-methylpyrimidine-5-carbaldehyde;(2-methylpyrimidin-5-yl)methanol;(2-methylpyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate

C34H46BN7O7 — CID 158387934

IUPACmethane;2-methylpyrimidine-5-carbaldehyde;(2-methylpyrimidin-5-yl)methanol;(2-methylpyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
SMILESC.C.Cc1ncc(C=O)cn1.Cc1ncc(CO)cn1.Cc1ncc(COC(=O)[C@@H](NC(=O)c2ccc3c(c2C)B(O)OC3)C(C)C)cn1
InChIInChI=1S/C20H24BN3O5.C6H8N2O.C6H6N2O.2CH4/c1-11(2)18(20(26)28-9-14-7-22-13(4)23-8-14)24-19(25)16-6-5-15-10-29-21(27)17(15)12(16)3;2*1-5-7-2-6(4-9)3-8-5;;/h5-8,11,18,27H,9-10H2,1-4H3,(H,24,25);2-3,9H,4H2,1H3;2-4H,1H3;2*1H4/t18-;;;;/m0..../s1
InChIKeyGWOYNNANYFKQQE-DEXDRMDJSA-N
MW675.60 g/mol
LogP2.96
Rot. Bonds8

About methane;2-methylpyrimidine-5-carbaldehyde;(2-methylpyrimidin-5-yl)methanol;(2-methylpyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate

methane;2-methylpyrimidine-5-carbaldehyde;(2-methylpyrimidin-5-yl)methanol;(2-methylpyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (PubChem CID 158387934) has the molecular formula C34H46BN7O7 and a molecular weight of 675.60 g/mol. Its IUPAC name is methane;2-methylpyrimidine-5-carbaldehyde;(2-methylpyrimidin-5-yl)methanol;(2-methylpyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethane;2-methylpyrimidine-5-carbaldehyde;(2-methylpyrimidin-5-yl)methanol;(2-methylpyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
PubChem CID158387934
Molecular FormulaC34H46BN7O7
Molecular Weight675.60 g/mol
Exact Mass675.36
IUPAC Namemethane;2-methylpyrimidine-5-carbaldehyde;(2-methylpyrimidin-5-yl)methanol;(2-methylpyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
SMILESC.C.Cc1ncc(C=O)cn1.Cc1ncc(CO)cn1.Cc1ncc(COC(=O)[C@@H](NC(=O)c2ccc3c(c2C)B(O)OC3)C(C)C)cn1
InChIInChI=1S/C20H24BN3O5.C6H8N2O.C6H6N2O.2CH4/c1-11(2)18(20(26)28-9-14-7-22-13(4)23-8-14)24-19(25)16-6-5-15-10-29-21(27)17(15)12(16)3;2*1-5-7-2-6(4-9)3-8-5;;/h5-8,11,18,27H,9-10H2,1-4H3,(H,24,25);2-3,9H,4H2,1H3;2-4H,1H3;2*1H4/t18-;;;;/m0..../s1
InChIKeyGWOYNNANYFKQQE-DEXDRMDJSA-N
XLogP2.96
TPSA199.50 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.60
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methane;2-methylpyrimidine-5-carbaldehyde;(2-methylpyrimidin-5-yl)methanol;(2-methylpyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;2-methylpyrimidine-5-carbaldehyde;(2-methylpyrimidin-5-yl)methanol;(2-methylpyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of methane;2-methylpyrimidine-5-carbaldehyde;(2-methylpyrimidin-5-yl)methanol;(2-methylpyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (CID 158387934) is methane;2-methylpyrimidine-5-carbaldehyde;(2-methylpyrimidin-5-yl)methanol;(2-methylpyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for methane;2-methylpyrimidine-5-carbaldehyde;(2-methylpyrimidin-5-yl)methanol;(2-methylpyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for methane;2-methylpyrimidine-5-carbaldehyde;(2-methylpyrimidin-5-yl)methanol;(2-methylpyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is C.C.Cc1ncc(C=O)cn1.Cc1ncc(CO)cn1.Cc1ncc(COC(=O)[C@@H](NC(=O)c2ccc3c(c2C)B(O)OC3)C(C)C)cn1.
What is the InChIKey of methane;2-methylpyrimidine-5-carbaldehyde;(2-methylpyrimidin-5-yl)methanol;(2-methylpyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The InChIKey is GWOYNNANYFKQQE-DEXDRMDJSA-N. The full InChI is InChI=1S/C20H24BN3O5.C6H8N2O.C6H6N2O.2CH4/c1-11(2)18(20(26)28-9-14-7-22-13(4)23-8-14)24-19(25)16-6-5-15-10-29-21(27)17(15)12(16)3;2*1-5-7-2-6(4-9)3-8-5;;/h5-8,11,18,27H,9-10H2,1-4H3,(H,24,25);2-3,9H,4H2,1H3;2-4H,1H3;2*1H4/t18-;;;;/m0..../s1.
What are the key properties of methane;2-methylpyrimidine-5-carbaldehyde;(2-methylpyrimidin-5-yl)methanol;(2-methylpyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
methane;2-methylpyrimidine-5-carbaldehyde;(2-methylpyrimidin-5-yl)methanol;(2-methylpyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate has a molecular weight of 675.60 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methylpyrimidine-5-carbaldehyde;(2-methylpyrimidin-5-yl)methanol;(2-methylpyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 158387934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).