[2-(methylamino)pyrimidin-4-yl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate

C20H25BN4O5 — CID 145400092

IUPAC[2-(methylamino)pyrimidin-4-yl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
SMILESCNc1nccc(COC(=O)[C@@H](NC(=O)c2ccc3c(c2C)B(O)OC3)C(C)C)n1
InChIInChI=1S/C20H25BN4O5/c1-11(2)17(19(27)29-10-14-7-8-23-20(22-4)24-14)25-18(26)15-6-5-13-9-30-21(28)16(13)12(15)3/h5-8,11,17,28H,9-10H2,1-4H3,(H,25,26)(H,22,23,24)/t17-/m0/s1
InChIKeyGNRYLGVISBCVBS-KRWDZBQOSA-N
MW412.26 g/mol
LogP0.54
Rot. Bonds7

About [2-(methylamino)pyrimidin-4-yl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate

[2-(methylamino)pyrimidin-4-yl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (PubChem CID 145400092) has the molecular formula C20H25BN4O5 and a molecular weight of 412.26 g/mol. Its IUPAC name is [2-(methylamino)pyrimidin-4-yl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(methylamino)pyrimidin-4-yl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
PubChem CID145400092
Molecular FormulaC20H25BN4O5
Molecular Weight412.26 g/mol
Exact Mass412.19
IUPAC Name[2-(methylamino)pyrimidin-4-yl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
SMILESCNc1nccc(COC(=O)[C@@H](NC(=O)c2ccc3c(c2C)B(O)OC3)C(C)C)n1
InChIInChI=1S/C20H25BN4O5/c1-11(2)17(19(27)29-10-14-7-8-23-20(22-4)24-14)25-18(26)15-6-5-13-9-30-21(28)16(13)12(15)3/h5-8,11,17,28H,9-10H2,1-4H3,(H,25,26)(H,22,23,24)/t17-/m0/s1
InChIKeyGNRYLGVISBCVBS-KRWDZBQOSA-N
XLogP0.54
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

US10457669, Example 133
CID 129077885
US10501449, Example 173-I
CID 145745946
3-[2-(Dimethylamino)-4-morpholin-2-ylpyrimidin-5-yl]benzamide
CID 66509789
4-(2-(Dimethylamino)-4-(morpholin-2-yl)pyrimidin-5-yl)benzamide
CID 66509790
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid
CID 24872071
2-[(2-Ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid
CID 24873346
methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate
CID 58916897
2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid
CID 69079358
Pyrimidin-4-ylmethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 70030843
Pyrimidin-4-ylmethyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 70031505
2-[[6-[(4-Fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(4-methoxycarbonyl-3-methylphenyl)methyl]amino]acetic acid
CID 70309090
(5-fluoropyrimidin-2-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
CID 145400109

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)pyrimidin-4-yl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(methylamino)pyrimidin-4-yl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (CID 145400092) is [2-(methylamino)pyrimidin-4-yl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(methylamino)pyrimidin-4-yl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(methylamino)pyrimidin-4-yl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is CNc1nccc(COC(=O)[C@@H](NC(=O)c2ccc3c(c2C)B(O)OC3)C(C)C)n1.
What is the InChIKey of [2-(methylamino)pyrimidin-4-yl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The InChIKey is GNRYLGVISBCVBS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25BN4O5/c1-11(2)17(19(27)29-10-14-7-8-23-20(22-4)24-14)25-18(26)15-6-5-13-9-30-21(28)16(13)12(15)3/h5-8,11,17,28H,9-10H2,1-4H3,(H,25,26)(H,22,23,24)/t17-/m0/s1.
What are the key properties of [2-(methylamino)pyrimidin-4-yl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
[2-(methylamino)pyrimidin-4-yl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate has a molecular weight of 412.26 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)pyrimidin-4-yl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 145400092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).