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

C18H29N5O3 — CID 72902789

IUPAC2-methyl-2-[2-[(1-methylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
SMILESCN1CCC(CNc2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1
InChIInChI=1S/C18H29N5O3/c1-18(2,16(24)25)14-11-20-17(19-10-13-4-5-22(3)12-13)21-15(14)23-6-8-26-9-7-23/h11,13H,4-10,12H2,1-3H3,(H,24,25)(H,19,20,21)
InChIKeyXOYZHNWJWMXQMD-UHFFFAOYSA-N
MW363.46 g/mol
LogP1.04
Rot. Bonds6

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

2-methyl-2-[2-[(1-methylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid (PubChem CID 72902789) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-methyl-2-[2-[(1-methylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-[(1-methylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
PubChem CID72902789
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name2-methyl-2-[2-[(1-methylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
SMILESCN1CCC(CNc2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1
InChIInChI=1S/C18H29N5O3/c1-18(2,16(24)25)14-11-20-17(19-10-13-4-5-22(3)12-13)21-15(14)23-6-8-26-9-7-23/h11,13H,4-10,12H2,1-3H3,(H,24,25)(H,19,20,21)
InChIKeyXOYZHNWJWMXQMD-UHFFFAOYSA-N
XLogP1.04
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-[(1-methylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[2-[(1-methylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid (CID 72902789) is 2-methyl-2-[2-[(1-methylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-[(1-methylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-[(1-methylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid is CN1CCC(CNc2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1.
What is the InChIKey of 2-methyl-2-[2-[(1-methylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The InChIKey is XOYZHNWJWMXQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-18(2,16(24)25)14-11-20-17(19-10-13-4-5-22(3)12-13)21-15(14)23-6-8-26-9-7-23/h11,13H,4-10,12H2,1-3H3,(H,24,25)(H,19,20,21).
What are the key properties of 2-methyl-2-[2-[(1-methylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
2-methyl-2-[2-[(1-methylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid has a molecular weight of 363.46 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-[(1-methylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 72902789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).