[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate

C18H19N3O3 — CID 55702110

IUPAC[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
SMILESO=C(CCNc1ncccn1)OCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C18H19N3O3/c22-16(15-6-5-13-3-1-4-14(13)11-15)12-24-17(23)7-10-21-18-19-8-2-9-20-18/h2,5-6,8-9,11H,1,3-4,7,10,12H2,(H,19,20,21)
InChIKeyHVUSJSPTCUWERU-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.19
Rot. Bonds7

About [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate (PubChem CID 55702110) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
PubChem CID55702110
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
SMILESO=C(CCNc1ncccn1)OCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C18H19N3O3/c22-16(15-6-5-13-3-1-4-14(13)11-15)12-24-17(23)7-10-21-18-19-8-2-9-20-18/h2,5-6,8-9,11H,1,3-4,7,10,12H2,(H,19,20,21)
InChIKeyHVUSJSPTCUWERU-UHFFFAOYSA-N
XLogP2.19
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate (CID 55702110) is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate is O=C(CCNc1ncccn1)OCC(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate?
The InChIKey is HVUSJSPTCUWERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-16(15-6-5-13-3-1-4-14(13)11-15)12-24-17(23)7-10-21-18-19-8-2-9-20-18/h2,5-6,8-9,11H,1,3-4,7,10,12H2,(H,19,20,21).
What are the key properties of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate?
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate has a molecular weight of 325.37 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate is sourced from PubChem (CID 55702110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).