2-(4-ethoxycyclohexa-1,3-dien-1-yl)-5-(morpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H23N5O3 — CID 91339660

IUPAC2-(4-ethoxycyclohexa-1,3-dien-1-yl)-5-(morpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCOC1=CC=C(c2nc3nc(CN4CCOCC4)cc(=O)n3[nH]2)CC1
InChIInChI=1S/C18H23N5O3/c1-2-26-15-5-3-13(4-6-15)17-20-18-19-14(11-16(24)23(18)21-17)12-22-7-9-25-10-8-22/h3,5,11H,2,4,6-10,12H2,1H3,(H,19,20,21)
InChIKeyKQNCPPHTMCOZAF-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.35
Rot. Bonds5

About 2-(4-ethoxycyclohexa-1,3-dien-1-yl)-5-(morpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-(4-ethoxycyclohexa-1,3-dien-1-yl)-5-(morpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 91339660) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-(4-ethoxycyclohexa-1,3-dien-1-yl)-5-(morpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-ethoxycyclohexa-1,3-dien-1-yl)-5-(morpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID91339660
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name2-(4-ethoxycyclohexa-1,3-dien-1-yl)-5-(morpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCOC1=CC=C(c2nc3nc(CN4CCOCC4)cc(=O)n3[nH]2)CC1
InChIInChI=1S/C18H23N5O3/c1-2-26-15-5-3-13(4-6-15)17-20-18-19-14(11-16(24)23(18)21-17)12-22-7-9-25-10-8-22/h3,5,11H,2,4,6-10,12H2,1H3,(H,19,20,21)
InChIKeyKQNCPPHTMCOZAF-UHFFFAOYSA-N
XLogP1.35
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxycyclohexa-1,3-dien-1-yl)-5-(morpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(4-ethoxycyclohexa-1,3-dien-1-yl)-5-(morpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 91339660) is 2-(4-ethoxycyclohexa-1,3-dien-1-yl)-5-(morpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(4-ethoxycyclohexa-1,3-dien-1-yl)-5-(morpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(4-ethoxycyclohexa-1,3-dien-1-yl)-5-(morpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCOC1=CC=C(c2nc3nc(CN4CCOCC4)cc(=O)n3[nH]2)CC1.
What is the InChIKey of 2-(4-ethoxycyclohexa-1,3-dien-1-yl)-5-(morpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KQNCPPHTMCOZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-2-26-15-5-3-13(4-6-15)17-20-18-19-14(11-16(24)23(18)21-17)12-22-7-9-25-10-8-22/h3,5,11H,2,4,6-10,12H2,1H3,(H,19,20,21).
What are the key properties of 2-(4-ethoxycyclohexa-1,3-dien-1-yl)-5-(morpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(4-ethoxycyclohexa-1,3-dien-1-yl)-5-(morpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 357.41 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxycyclohexa-1,3-dien-1-yl)-5-(morpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 91339660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).