2-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-cyclohexylbenzamide

C25H27N5O3 — CID 70890268

IUPAC2-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-cyclohexylbenzamide
SMILESO=C(NC1CCCCC1)c1ccccc1OCc1cc(=O)n2[nH]c(C3=CC=CCC3)nc2n1
InChIInChI=1S/C25H27N5O3/c31-22-15-19(27-25-28-23(29-30(22)25)17-9-3-1-4-10-17)16-33-21-14-8-7-13-20(21)24(32)26-18-11-5-2-6-12-18/h1,3,7-9,13-15,18H,2,4-6,10-12,16H2,(H,26,32)(H,27,28,29)
InChIKeyXSIHFWHDZKCNTD-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.79
Rot. Bonds6

About 2-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-cyclohexylbenzamide

2-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-cyclohexylbenzamide (PubChem CID 70890268) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-cyclohexylbenzamide.

Molecular Properties

Compound Name2-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-cyclohexylbenzamide
PubChem CID70890268
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name2-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-cyclohexylbenzamide
SMILESO=C(NC1CCCCC1)c1ccccc1OCc1cc(=O)n2[nH]c(C3=CC=CCC3)nc2n1
InChIInChI=1S/C25H27N5O3/c31-22-15-19(27-25-28-23(29-30(22)25)17-9-3-1-4-10-17)16-33-21-14-8-7-13-20(21)24(32)26-18-11-5-2-6-12-18/h1,3,7-9,13-15,18H,2,4-6,10-12,16H2,(H,26,32)(H,27,28,29)
InChIKeyXSIHFWHDZKCNTD-UHFFFAOYSA-N
XLogP3.79
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide
CID 58448041
1-methyl-N-[2-methyl-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]cyclopropane-1-carboxamide
CID 58448149
N-cyclohexyl-2-[(2-ethoxybenzoyl)amino]benzamide
CID 4926381
5-[(3-chloro-2-cyclobutylphenoxy)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118629678
N-(cyclobutylmethyl)-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide;5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide;5-[[2-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 157330733
2-[(4-fluorophenyl)methoxy]-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450691
2-[(4-chlorophenyl)methoxy]-N-piperidin-4-ylbenzamide
CID 119388320
2-[(4-chlorophenyl)methoxy]-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide
CID 55705394
N-benzyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
CID 46209376
N-(1-benzylpiperidin-4-yl)-2-(quinolin-2-ylmethoxy)benzamide
CID 19762442
N-cyclopentyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzamide
CID 44522161
2-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-3a,4-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-cyclohexyl-N-methylbenzamide
CID 70890267

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-cyclohexylbenzamide?
The IUPAC name of 2-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-cyclohexylbenzamide (CID 70890268) is 2-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-cyclohexylbenzamide.
What is the SMILES notation for 2-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-cyclohexylbenzamide?
The canonical SMILES for 2-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-cyclohexylbenzamide is O=C(NC1CCCCC1)c1ccccc1OCc1cc(=O)n2[nH]c(C3=CC=CCC3)nc2n1.
What is the InChIKey of 2-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-cyclohexylbenzamide?
The InChIKey is XSIHFWHDZKCNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c31-22-15-19(27-25-28-23(29-30(22)25)17-9-3-1-4-10-17)16-33-21-14-8-7-13-20(21)24(32)26-18-11-5-2-6-12-18/h1,3,7-9,13-15,18H,2,4-6,10-12,16H2,(H,26,32)(H,27,28,29).
What are the key properties of 2-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-cyclohexylbenzamide?
2-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-cyclohexylbenzamide has a molecular weight of 445.52 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-cyclohexylbenzamide is sourced from PubChem (CID 70890268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).