1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]-2-(2H-triazol-4-ylmethoxy)ethanone;ethane

C21H25N5O2 — CID 165106534

IUPAC1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]-2-(2H-triazol-4-ylmethoxy)ethanone;ethane
SMILESCC.O=C(COCc1cn[nH]n1)c1cnc(CC2Cc3ccccc3C2)nc1
InChIInChI=1S/C19H19N5O2.C2H6/c25-18(12-26-11-17-10-22-24-23-17)16-8-20-19(21-9-16)7-13-5-14-3-1-2-4-15(14)6-13;1-2/h1-4,8-10,13H,5-7,11-12H2,(H,22,23,24);1-2H3
InChIKeyZFONWFMURGQNOT-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.98
Rot. Bonds7

About 1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]-2-(2H-triazol-4-ylmethoxy)ethanone;ethane

1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]-2-(2H-triazol-4-ylmethoxy)ethanone;ethane (PubChem CID 165106534) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]-2-(2H-triazol-4-ylmethoxy)ethanone;ethane.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]-2-(2H-triazol-4-ylmethoxy)ethanone;ethane
PubChem CID165106534
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]-2-(2H-triazol-4-ylmethoxy)ethanone;ethane
SMILESCC.O=C(COCc1cn[nH]n1)c1cnc(CC2Cc3ccccc3C2)nc1
InChIInChI=1S/C19H19N5O2.C2H6/c25-18(12-26-11-17-10-22-24-23-17)16-8-20-19(21-9-16)7-13-5-14-3-1-2-4-15(14)6-13;1-2/h1-4,8-10,13H,5-7,11-12H2,(H,22,23,24);1-2H3
InChIKeyZFONWFMURGQNOT-UHFFFAOYSA-N
XLogP2.98
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]-2-(2H-triazol-4-ylmethoxy)ethanone;ethane?
The IUPAC name of 1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]-2-(2H-triazol-4-ylmethoxy)ethanone;ethane (CID 165106534) is 1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]-2-(2H-triazol-4-ylmethoxy)ethanone;ethane.
What is the SMILES notation for 1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]-2-(2H-triazol-4-ylmethoxy)ethanone;ethane?
The canonical SMILES for 1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]-2-(2H-triazol-4-ylmethoxy)ethanone;ethane is CC.O=C(COCc1cn[nH]n1)c1cnc(CC2Cc3ccccc3C2)nc1.
What is the InChIKey of 1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]-2-(2H-triazol-4-ylmethoxy)ethanone;ethane?
The InChIKey is ZFONWFMURGQNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2.C2H6/c25-18(12-26-11-17-10-22-24-23-17)16-8-20-19(21-9-16)7-13-5-14-3-1-2-4-15(14)6-13;1-2/h1-4,8-10,13H,5-7,11-12H2,(H,22,23,24);1-2H3.
What are the key properties of 1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]-2-(2H-triazol-4-ylmethoxy)ethanone;ethane?
1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]-2-(2H-triazol-4-ylmethoxy)ethanone;ethane has a molecular weight of 379.46 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]-2-(2H-triazol-4-ylmethoxy)ethanone;ethane is sourced from PubChem (CID 165106534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).