2-[2-[(3-cyclopropylimidazol-4-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

C19H26N6O3 — CID 72890381

IUPAC2-[2-[(3-cyclopropylimidazol-4-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cnc(NCc2cncn2C2CC2)nc1N1CCOCC1
InChIInChI=1S/C19H26N6O3/c1-19(2,17(26)27)15-11-22-18(23-16(15)24-5-7-28-8-6-24)21-10-14-9-20-12-25(14)13-3-4-13/h9,11-13H,3-8,10H2,1-2H3,(H,26,27)(H,21,22,23)
InChIKeyJYCMYXTVAPWWBD-UHFFFAOYSA-N
MW386.46 g/mol
LogP1.82
Rot. Bonds7

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

2-[2-[(3-cyclopropylimidazol-4-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid (PubChem CID 72890381) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[2-[(3-cyclopropylimidazol-4-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(3-cyclopropylimidazol-4-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
PubChem CID72890381
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Name2-[2-[(3-cyclopropylimidazol-4-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cnc(NCc2cncn2C2CC2)nc1N1CCOCC1
InChIInChI=1S/C19H26N6O3/c1-19(2,17(26)27)15-11-22-18(23-16(15)24-5-7-28-8-6-24)21-10-14-9-20-12-25(14)13-3-4-13/h9,11-13H,3-8,10H2,1-2H3,(H,26,27)(H,21,22,23)
InChIKeyJYCMYXTVAPWWBD-UHFFFAOYSA-N
XLogP1.82
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-cyclopropylimidazol-4-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[(3-cyclopropylimidazol-4-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid (CID 72890381) is 2-[2-[(3-cyclopropylimidazol-4-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[(3-cyclopropylimidazol-4-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[(3-cyclopropylimidazol-4-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1cnc(NCc2cncn2C2CC2)nc1N1CCOCC1.
What is the InChIKey of 2-[2-[(3-cyclopropylimidazol-4-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The InChIKey is JYCMYXTVAPWWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-19(2,17(26)27)15-11-22-18(23-16(15)24-5-7-28-8-6-24)21-10-14-9-20-12-25(14)13-3-4-13/h9,11-13H,3-8,10H2,1-2H3,(H,26,27)(H,21,22,23).
What are the key properties of 2-[2-[(3-cyclopropylimidazol-4-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
2-[2-[(3-cyclopropylimidazol-4-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid has a molecular weight of 386.46 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-cyclopropylimidazol-4-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 72890381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).