2-[2-[(1,3-dimethylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

C19H31N5O3 — CID 72843052

IUPAC2-[2-[(1,3-dimethylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
SMILESCN1CCC(C)(CNc2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1
InChIInChI=1S/C19H31N5O3/c1-18(2,16(25)26)14-11-20-17(21-12-19(3)5-6-23(4)13-19)22-15(14)24-7-9-27-10-8-24/h11H,5-10,12-13H2,1-4H3,(H,25,26)(H,20,21,22)
InChIKeyLTURACCRUSRLBT-UHFFFAOYSA-N
MW377.49 g/mol
LogP1.43
Rot. Bonds6

About 2-[2-[(1,3-dimethylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

2-[2-[(1,3-dimethylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid (PubChem CID 72843052) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[2-[(1,3-dimethylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(1,3-dimethylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
PubChem CID72843052
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name2-[2-[(1,3-dimethylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
SMILESCN1CCC(C)(CNc2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1
InChIInChI=1S/C19H31N5O3/c1-18(2,16(25)26)14-11-20-17(21-12-19(3)5-6-23(4)13-19)22-15(14)24-7-9-27-10-8-24/h11H,5-10,12-13H2,1-4H3,(H,25,26)(H,20,21,22)
InChIKeyLTURACCRUSRLBT-UHFFFAOYSA-N
XLogP1.43
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,3-dimethylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[(1,3-dimethylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid (CID 72843052) is 2-[2-[(1,3-dimethylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[(1,3-dimethylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[(1,3-dimethylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid is CN1CCC(C)(CNc2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1.
What is the InChIKey of 2-[2-[(1,3-dimethylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The InChIKey is LTURACCRUSRLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-18(2,16(25)26)14-11-20-17(21-12-19(3)5-6-23(4)13-19)22-15(14)24-7-9-27-10-8-24/h11H,5-10,12-13H2,1-4H3,(H,25,26)(H,20,21,22).
What are the key properties of 2-[2-[(1,3-dimethylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
2-[2-[(1,3-dimethylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid has a molecular weight of 377.49 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,3-dimethylpyrrolidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 72843052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).