2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

C18H29N5O3 — CID 72853766

IUPAC2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
SMILESCN(C)C1CCN(c2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1
InChIInChI=1S/C18H29N5O3/c1-18(2,16(24)25)14-11-19-17(23-6-5-13(12-23)21(3)4)20-15(14)22-7-9-26-10-8-22/h11,13H,5-10,12H2,1-4H3,(H,24,25)
InChIKeyDMTNCEYZQIJEGD-UHFFFAOYSA-N
MW363.46 g/mol
LogP0.82
Rot. Bonds5

About 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid (PubChem CID 72853766) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
PubChem CID72853766
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
SMILESCN(C)C1CCN(c2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1
InChIInChI=1S/C18H29N5O3/c1-18(2,16(24)25)14-11-19-17(23-6-5-13(12-23)21(3)4)20-15(14)22-7-9-26-10-8-22/h11,13H,5-10,12H2,1-4H3,(H,24,25)
InChIKeyDMTNCEYZQIJEGD-UHFFFAOYSA-N
XLogP0.82
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(3-Ethyl-3-hydroxypiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72915912
2-(2-{[(1,3-Dimethylpyrrolidin-3-yl)methyl]amino}-4-morpholin-4-ylpyrimidin-5-yl)-2-methylpropanoic acid
CID 72843052
2-{2-[(3S*,4S*)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid
CID 72843206
2-Methyl-2-(2-{[(4-methylmorpholin-2-yl)methyl]amino}-4-morpholin-4-ylpyrimidin-5-yl)propanoic acid
CID 72852891
2-[2-(4-Methoxypiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72856513
2-[2-(3-Hydroxy-3-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72872134
2-{2-[4-Hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid
CID 72879341
2-[2-(3-Methoxypiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72882110
2-{2-[(2,3-Dihydroxypropyl)(methyl)amino]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid
CID 72888920
2-Methyl-2-{2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylpyrimidin-5-yl}propanoic acid
CID 72891892
2-{2-[4-(Methoxymethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid
CID 72900932
2-Methyl-2-(2-{[(1-methylpyrrolidin-3-yl)methyl]amino}-4-morpholin-4-ylpyrimidin-5-yl)propanoic acid
CID 72902789

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid (CID 72853766) is 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid is CN(C)C1CCN(c2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1.
What is the InChIKey of 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The InChIKey is DMTNCEYZQIJEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-18(2,16(24)25)14-11-19-17(23-6-5-13(12-23)21(3)4)20-15(14)22-7-9-26-10-8-22/h11,13H,5-10,12H2,1-4H3,(H,24,25).
What are the key properties of 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid has a molecular weight of 363.46 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 72853766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).