2-[2-[(2,5-dimethylphenyl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

C21H28N4O3 — CID 72878730

IUPAC2-[2-[(2,5-dimethylphenyl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1ccc(C)c(CNc2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)c1
InChIInChI=1S/C21H28N4O3/c1-14-5-6-15(2)16(11-14)12-22-20-23-13-17(21(3,4)19(26)27)18(24-20)25-7-9-28-10-8-25/h5-6,11,13H,7-10,12H2,1-4H3,(H,26,27)(H,22,23,24)
InChIKeyOJVCLYJHKWDADF-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.90
Rot. Bonds6

About 2-[2-[(2,5-dimethylphenyl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

2-[2-[(2,5-dimethylphenyl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid (PubChem CID 72878730) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[2-[(2,5-dimethylphenyl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(2,5-dimethylphenyl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
PubChem CID72878730
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name2-[2-[(2,5-dimethylphenyl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1ccc(C)c(CNc2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)c1
InChIInChI=1S/C21H28N4O3/c1-14-5-6-15(2)16(11-14)12-22-20-23-13-17(21(3,4)19(26)27)18(24-20)25-7-9-28-10-8-25/h5-6,11,13H,7-10,12H2,1-4H3,(H,26,27)(H,22,23,24)
InChIKeyOJVCLYJHKWDADF-UHFFFAOYSA-N
XLogP2.90
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(2-ethylbutylamino)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72889407
2-methyl-2-[4-morpholin-4-yl-2-[2-(oxan-2-yl)ethylamino]pyrimidin-5-yl]propanoic acid
CID 72931590
2-methyl-2-[2-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 97445783
2-methyl-2-[4-morpholin-4-yl-2-(oxan-4-ylamino)pyrimidin-5-yl]propanoic acid
CID 72896026
2-methyl-2-[2-[[(2S)-4-methylmorpholin-2-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 97435543
2-[2-[(3-cyclopropylimidazol-4-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72890381
2-methyl-2-[2-[(1-methylpiperidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 72927407
2-methyl-2-[2-[[(1R)-1-(6-methyl-2-pyridinyl)ethyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 97438348
2-methyl-2-[2-(4-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 72851504
2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72853871
2-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72914341
2-methyl-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 97434580

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,5-dimethylphenyl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[(2,5-dimethylphenyl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid (CID 72878730) is 2-[2-[(2,5-dimethylphenyl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[(2,5-dimethylphenyl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[(2,5-dimethylphenyl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid is Cc1ccc(C)c(CNc2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)c1.
What is the InChIKey of 2-[2-[(2,5-dimethylphenyl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The InChIKey is OJVCLYJHKWDADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-14-5-6-15(2)16(11-14)12-22-20-23-13-17(21(3,4)19(26)27)18(24-20)25-7-9-28-10-8-25/h5-6,11,13H,7-10,12H2,1-4H3,(H,26,27)(H,22,23,24).
What are the key properties of 2-[2-[(2,5-dimethylphenyl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
2-[2-[(2,5-dimethylphenyl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid has a molecular weight of 384.48 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,5-dimethylphenyl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 72878730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).