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

C32H38BN7O7 — CID 159821207

IUPAC2-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
SMILESCc1ncc(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/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/t18-;;/m0../s1
InChIKeyNMGKIYIYEZEUSG-NTEVMMBTSA-N
MW643.51 g/mol
LogP1.68
Rot. Bonds8

About 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

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 159821207) has the molecular formula C32H38BN7O7 and a molecular weight of 643.51 g/mol. Its IUPAC name is 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 Name2-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 CID159821207
Molecular FormulaC32H38BN7O7
Molecular Weight643.51 g/mol
Exact Mass643.29
IUPAC Name2-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
SMILESCc1ncc(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/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/t18-;;/m0../s1
InChIKeyNMGKIYIYEZEUSG-NTEVMMBTSA-N
XLogP1.68
TPSA199.50 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.51
LogP ≤ 51.68
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'}

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Frequently Asked Questions

What is the IUPAC name of 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 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 159821207) is 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 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 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 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 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 NMGKIYIYEZEUSG-NTEVMMBTSA-N. The full InChI is InChI=1S/C20H24BN3O5.C6H8N2O.C6H6N2O/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/t18-;;/m0../s1.
What are the key properties of 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?
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 643.51 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 159821207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).