2-[2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

C19H30N4O4 — CID 97456637

IUPAC2-[2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
SMILESC[C@H](O)C1CCN(c2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)CC1
InChIInChI=1S/C19H30N4O4/c1-13(24)14-4-6-23(7-5-14)18-20-12-15(19(2,3)17(25)26)16(21-18)22-8-10-27-11-9-22/h12-14,24H,4-11H2,1-3H3,(H,25,26)/t13-/m0/s1
InChIKeyAPQBJPGPWODCOK-ZDUSSCGKSA-N
MW378.47 g/mol
LogP1.27
Rot. Bonds5

About 2-[2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

2-[2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid (PubChem CID 97456637) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
PubChem CID97456637
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Name2-[2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
SMILESC[C@H](O)C1CCN(c2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)CC1
InChIInChI=1S/C19H30N4O4/c1-13(24)14-4-6-23(7-5-14)18-20-12-15(19(2,3)17(25)26)16(21-18)22-8-10-27-11-9-22/h12-14,24H,4-11H2,1-3H3,(H,25,26)/t13-/m0/s1
InChIKeyAPQBJPGPWODCOK-ZDUSSCGKSA-N
XLogP1.27
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-2-[2-(4-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 72851504
2-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72914341
2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72853871
2-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 97453696
2-methyl-2-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 72879457
2-methyl-2-[4-morpholin-4-yl-2-(oxan-4-ylamino)pyrimidin-5-yl]propanoic acid
CID 72896026
2-[2-(2-ethylbutylamino)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72889407
2-methyl-2-[2-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 97445783
2-methyl-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 97434580
2-methyl-2-[2-[(1-methylpiperidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 72927407
2-[2-[(3-cyclopropylimidazol-4-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72890381
2-methyl-2-[4-morpholin-4-yl-2-[2-(oxan-2-yl)ethylamino]pyrimidin-5-yl]propanoic acid
CID 72931590

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid (CID 97456637) is 2-[2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid is C[C@H](O)C1CCN(c2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)CC1.
What is the InChIKey of 2-[2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The InChIKey is APQBJPGPWODCOK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-13(24)14-4-6-23(7-5-14)18-20-12-15(19(2,3)17(25)26)16(21-18)22-8-10-27-11-9-22/h12-14,24H,4-11H2,1-3H3,(H,25,26)/t13-/m0/s1.
What are the key properties of 2-[2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
2-[2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid has a molecular weight of 378.47 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 97456637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).