2-[2-[2,3-dihydroxypropyl(methyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

C16H26N4O5 — CID 72888920

IUPAC2-[2-[2,3-dihydroxypropyl(methyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
SMILESCN(CC(O)CO)c1ncc(C(C)(C)C(=O)O)c(N2CCOCC2)n1
InChIInChI=1S/C16H26N4O5/c1-16(2,14(23)24)12-8-17-15(19(3)9-11(22)10-21)18-13(12)20-4-6-25-7-5-20/h8,11,21-22H,4-7,9-10H2,1-3H3,(H,23,24)
InChIKeyPTCGBTYXWZBDFE-UHFFFAOYSA-N
MW354.41 g/mol
LogP-0.54
Rot. Bonds7

About 2-[2-[2,3-dihydroxypropyl(methyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

2-[2-[2,3-dihydroxypropyl(methyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid (PubChem CID 72888920) has the molecular formula C16H26N4O5 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[2-[2,3-dihydroxypropyl(methyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[2,3-dihydroxypropyl(methyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
PubChem CID72888920
Molecular FormulaC16H26N4O5
Molecular Weight354.41 g/mol
Exact Mass354.19
IUPAC Name2-[2-[2,3-dihydroxypropyl(methyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
SMILESCN(CC(O)CO)c1ncc(C(C)(C)C(=O)O)c(N2CCOCC2)n1
InChIInChI=1S/C16H26N4O5/c1-16(2,14(23)24)12-8-17-15(19(3)9-11(22)10-21)18-13(12)20-4-6-25-7-5-20/h8,11,21-22H,4-7,9-10H2,1-3H3,(H,23,24)
InChIKeyPTCGBTYXWZBDFE-UHFFFAOYSA-N
XLogP-0.54
TPSA119.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,3-dihydroxypropyl(methyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[2,3-dihydroxypropyl(methyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid (CID 72888920) is 2-[2-[2,3-dihydroxypropyl(methyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[2,3-dihydroxypropyl(methyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[2,3-dihydroxypropyl(methyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid is CN(CC(O)CO)c1ncc(C(C)(C)C(=O)O)c(N2CCOCC2)n1.
What is the InChIKey of 2-[2-[2,3-dihydroxypropyl(methyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The InChIKey is PTCGBTYXWZBDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O5/c1-16(2,14(23)24)12-8-17-15(19(3)9-11(22)10-21)18-13(12)20-4-6-25-7-5-20/h8,11,21-22H,4-7,9-10H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-[2,3-dihydroxypropyl(methyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
2-[2-[2,3-dihydroxypropyl(methyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid has a molecular weight of 354.41 g/mol, XLogP of -0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,3-dihydroxypropyl(methyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 72888920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).