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

C26H31N5O3 — CID 70890267

IUPAC2-[(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
SMILESCN(C(=O)c1ccccc1OCC1=CC(=O)N2NC(C3=CC=CCC3)=NC2N1)C1CCCCC1
InChIInChI=1S/C26H31N5O3/c1-30(20-12-6-3-7-13-20)25(33)21-14-8-9-15-22(21)34-17-19-16-23(32)31-26(27-19)28-24(29-31)18-10-4-2-5-11-18/h2,4,8-10,14-16,20,26-27H,3,5-7,11-13,17H2,1H3,(H,28,29)
InChIKeyOPMDUNPCBGQLRU-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.26
Rot. Bonds6

About 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

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 (PubChem CID 70890267) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID70890267
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name2-[(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
SMILESCN(C(=O)c1ccccc1OCC1=CC(=O)N2NC(C3=CC=CCC3)=NC2N1)C1CCCCC1
InChIInChI=1S/C26H31N5O3/c1-30(20-12-6-3-7-13-20)25(33)21-14-8-9-15-22(21)34-17-19-16-23(32)31-26(27-19)28-24(29-31)18-10-4-2-5-11-18/h2,4,8-10,14-16,20,26-27H,3,5-7,11-13,17H2,1H3,(H,28,29)
InChIKeyOPMDUNPCBGQLRU-UHFFFAOYSA-N
XLogP3.26
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[cyclohexyl(methyl)carbamoyl]benzoate
CID 2302400
2-bromo-N-cycloheptyl-N-methylbenzamide
CID 43409214
N-methyl-2-phenylmethoxy-N-pyrrolidin-3-ylbenzamide
CID 72544793
2-[2-[cyclohexyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 43214278
2-cyclobutyloxy-N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]-N-methylbenzamide
CID 86970774
N-cyclohexyl-2-[(2-methoxybenzoyl)amino]-N-methylbenzamide
CID 4938981
2-[(4-chlorophenyl)methoxy]-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119552537
3-amino-N-cyclohexyl-2-hydroxy-N-methylbenzamide
CID 58736495
2-chloro-N-cycloheptyl-N-methylpyridine-3-carboxamide
CID 43409219
2-methoxy-N-methyl-N-piperidin-4-ylbenzamide
CID 43602173
N-carbamoyl-N-cyclohexyl-2-phenylmethoxybenzamide
CID 174656216
N-cyclohexyl-N-methyl-2-[methyl(propyl)amino]pyridine-3-carboxamide
CID 141207977

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)c1ccccc1OCC1=CC(=O)N2NC(C3=CC=CCC3)=NC2N1)C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is OPMDUNPCBGQLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-30(20-12-6-3-7-13-20)25(33)21-14-8-9-15-22(21)34-17-19-16-23(32)31-26(27-19)28-24(29-31)18-10-4-2-5-11-18/h2,4,8-10,14-16,20,26-27H,3,5-7,11-13,17H2,1H3,(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 461.57 g/mol, XLogP of 3.26, 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-3a,4-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-cyclohexyl-N-methylbenzamide is sourced from PubChem (CID 70890267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).