(2S)-2-[(2-benzylpyrimidin-4-yl)amino]-4-methylpentanoic acid

C17H21N3O2 — CID 122050124

IUPAC(2S)-2-[(2-benzylpyrimidin-4-yl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](Nc1ccnc(Cc2ccccc2)n1)C(=O)O
InChIInChI=1S/C17H21N3O2/c1-12(2)10-14(17(21)22)19-15-8-9-18-16(20-15)11-13-6-4-3-5-7-13/h3-9,12,14H,10-11H2,1-2H3,(H,21,22)(H,18,19,20)/t14-/m0/s1
InChIKeyGRWOCRHPZANPBZ-AWEZNQCLSA-N
MW299.37 g/mol
LogP2.98
Rot. Bonds7

About (2S)-2-[(2-benzylpyrimidin-4-yl)amino]-4-methylpentanoic acid

(2S)-2-[(2-benzylpyrimidin-4-yl)amino]-4-methylpentanoic acid (PubChem CID 122050124) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S)-2-[(2-benzylpyrimidin-4-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-benzylpyrimidin-4-yl)amino]-4-methylpentanoic acid
PubChem CID122050124
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(2S)-2-[(2-benzylpyrimidin-4-yl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](Nc1ccnc(Cc2ccccc2)n1)C(=O)O
InChIInChI=1S/C17H21N3O2/c1-12(2)10-14(17(21)22)19-15-8-9-18-16(20-15)11-13-6-4-3-5-7-13/h3-9,12,14H,10-11H2,1-2H3,(H,21,22)(H,18,19,20)/t14-/m0/s1
InChIKeyGRWOCRHPZANPBZ-AWEZNQCLSA-N
XLogP2.98
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(dimethylamino)pyrimidin-4-yl]amino]-4-methylpentanoic acid
CID 122049164
(2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 122050186
2-[(2-benzylpyrimidin-4-yl)amino]-2-(4-fluorophenyl)acetamide
CID 133476327
(2S)-2-[(5-fluoro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 120964579
(2S)-2-[(7-fluoroquinolin-2-yl)amino]-4-methylpentanoic acid
CID 122050140
4-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pentanoic acid
CID 66328053
2-benzyl-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]pyrimidin-4-amine
CID 99718666
(2S)-2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 120964503
(2R)-4-methyl-2-[(2-methyl-4-pyridinyl)amino]pentanoic acid
CID 120964135
methyl 2-[(2-hydrazinylpyrimidin-4-yl)amino]-4-methylpentanoate
CID 80904150
4-methyl-2-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
CID 112636043
2,4-dibenzylpyrimidine
CID 59375877

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-benzylpyrimidin-4-yl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-benzylpyrimidin-4-yl)amino]-4-methylpentanoic acid (CID 122050124) is (2S)-2-[(2-benzylpyrimidin-4-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-benzylpyrimidin-4-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-benzylpyrimidin-4-yl)amino]-4-methylpentanoic acid is CC(C)C[C@H](Nc1ccnc(Cc2ccccc2)n1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-benzylpyrimidin-4-yl)amino]-4-methylpentanoic acid?
The InChIKey is GRWOCRHPZANPBZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12(2)10-14(17(21)22)19-15-8-9-18-16(20-15)11-13-6-4-3-5-7-13/h3-9,12,14H,10-11H2,1-2H3,(H,21,22)(H,18,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[(2-benzylpyrimidin-4-yl)amino]-4-methylpentanoic acid?
(2S)-2-[(2-benzylpyrimidin-4-yl)amino]-4-methylpentanoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-benzylpyrimidin-4-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 122050124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).