3-[[6-(2-phenylethylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid

C20H21N5O2 — CID 56963655

IUPAC3-[[6-(2-phenylethylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)CCNc1cc(NCCc2ccccc2)nc(-c2ccccn2)n1
InChIInChI=1S/C20H21N5O2/c26-19(27)10-13-23-18-14-17(22-12-9-15-6-2-1-3-7-15)24-20(25-18)16-8-4-5-11-21-16/h1-8,11,14H,9-10,12-13H2,(H,26,27)(H2,22,23,24,25)
InChIKeyKEJSZVPNSZSOER-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.08
Rot. Bonds9

About 3-[[6-(2-phenylethylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid

3-[[6-(2-phenylethylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid (PubChem CID 56963655) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[[6-(2-phenylethylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-(2-phenylethylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
PubChem CID56963655
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name3-[[6-(2-phenylethylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)CCNc1cc(NCCc2ccccc2)nc(-c2ccccn2)n1
InChIInChI=1S/C20H21N5O2/c26-19(27)10-13-23-18-14-17(22-12-9-15-6-2-1-3-7-15)24-20(25-18)16-8-4-5-11-21-16/h1-8,11,14H,9-10,12-13H2,(H,26,27)(H2,22,23,24,25)
InChIKeyKEJSZVPNSZSOER-UHFFFAOYSA-N
XLogP3.08
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-phenylethylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 3-[[6-(2-phenylethylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid (CID 56963655) is 3-[[6-(2-phenylethylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-(2-phenylethylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-[[6-(2-phenylethylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid is O=C(O)CCNc1cc(NCCc2ccccc2)nc(-c2ccccn2)n1.
What is the InChIKey of 3-[[6-(2-phenylethylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid?
The InChIKey is KEJSZVPNSZSOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c26-19(27)10-13-23-18-14-17(22-12-9-15-6-2-1-3-7-15)24-20(25-18)16-8-4-5-11-21-16/h1-8,11,14H,9-10,12-13H2,(H,26,27)(H2,22,23,24,25).
What are the key properties of 3-[[6-(2-phenylethylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid?
3-[[6-(2-phenylethylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid has a molecular weight of 363.42 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2-phenylethylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 56963655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).