2-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid

C18H28N4O3 — CID 97453696

IUPAC2-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
SMILESC[C@@H]1CCCN(c2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1
InChIInChI=1S/C18H28N4O3/c1-13-5-4-6-22(12-13)17-19-11-14(18(2,3)16(23)24)15(20-17)21-7-9-25-10-8-21/h11,13H,4-10,12H2,1-3H3,(H,23,24)/t13-/m1/s1
InChIKeyRSTRSMQXZZDCDD-CYBMUJFWSA-N
MW348.45 g/mol
LogP1.91
Rot. Bonds4

About 2-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid

2-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid (PubChem CID 97453696) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
PubChem CID97453696
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name2-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
SMILESC[C@@H]1CCCN(c2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1
InChIInChI=1S/C18H28N4O3/c1-13-5-4-6-22(12-13)17-19-11-14(18(2,3)16(23)24)15(20-17)21-7-9-25-10-8-21/h11,13H,4-10,12H2,1-3H3,(H,23,24)/t13-/m1/s1
InChIKeyRSTRSMQXZZDCDD-CYBMUJFWSA-N
XLogP1.91
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72853871
2-[2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 97456637
2-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72914341
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-[2-[(1-methylpiperidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 72927407
2-methyl-2-[4-morpholin-4-yl-2-(oxan-4-ylamino)pyrimidin-5-yl]propanoic acid
CID 72896026
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-[4-morpholin-4-yl-2-[2-(oxan-2-yl)ethylamino]pyrimidin-5-yl]propanoic acid
CID 72931590
2-[2-(2-ethylbutylamino)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72889407
2-methyl-2-[2-[[(2S)-4-methylmorpholin-2-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 97435543

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid (CID 97453696) is 2-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid is C[C@@H]1CCCN(c2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1.
What is the InChIKey of 2-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The InChIKey is RSTRSMQXZZDCDD-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-13-5-4-6-22(12-13)17-19-11-14(18(2,3)16(23)24)15(20-17)21-7-9-25-10-8-21/h11,13H,4-10,12H2,1-3H3,(H,23,24)/t13-/m1/s1.
What are the key properties of 2-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
2-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid has a molecular weight of 348.45 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 97453696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).