N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-propan-2-yloxymethanimidamide

C18H21ClN6O2 — CID 46928006

IUPACN'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-propan-2-yloxymethanimidamide
SMILESCc1cc(Cl)ccc1OC(C)c1ccnc2nc(/N=C/NOC(C)C)nn12
InChIInChI=1S/C18H21ClN6O2/c1-11(2)27-22-10-21-17-23-18-20-8-7-15(25(18)24-17)13(4)26-16-6-5-14(19)9-12(16)3/h5-11,13H,1-4H3,(H,21,22,24)
InChIKeyLOYMDPJUHFNKCW-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.82
Rot. Bonds7

About N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-propan-2-yloxymethanimidamide

N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-propan-2-yloxymethanimidamide (PubChem CID 46928006) has the molecular formula C18H21ClN6O2 and a molecular weight of 388.86 g/mol. Its IUPAC name is N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-propan-2-yloxymethanimidamide.

Molecular Properties

Compound NameN'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-propan-2-yloxymethanimidamide
PubChem CID46928006
Molecular FormulaC18H21ClN6O2
Molecular Weight388.86 g/mol
Exact Mass388.14
IUPAC NameN'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-propan-2-yloxymethanimidamide
SMILESCc1cc(Cl)ccc1OC(C)c1ccnc2nc(/N=C/NOC(C)C)nn12
InChIInChI=1S/C18H21ClN6O2/c1-11(2)27-22-10-21-17-23-18-20-8-7-15(25(18)24-17)13(4)26-16-6-5-14(19)9-12(16)3/h5-11,13H,1-4H3,(H,21,22,24)
InChIKeyLOYMDPJUHFNKCW-UHFFFAOYSA-N
XLogP3.82
TPSA85.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-propan-2-yloxymethanimidamide?
The IUPAC name of N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-propan-2-yloxymethanimidamide (CID 46928006) is N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-propan-2-yloxymethanimidamide.
What is the SMILES notation for N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-propan-2-yloxymethanimidamide?
The canonical SMILES for N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-propan-2-yloxymethanimidamide is Cc1cc(Cl)ccc1OC(C)c1ccnc2nc(/N=C/NOC(C)C)nn12.
What is the InChIKey of N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-propan-2-yloxymethanimidamide?
The InChIKey is LOYMDPJUHFNKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O2/c1-11(2)27-22-10-21-17-23-18-20-8-7-15(25(18)24-17)13(4)26-16-6-5-14(19)9-12(16)3/h5-11,13H,1-4H3,(H,21,22,24).
What are the key properties of N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-propan-2-yloxymethanimidamide?
N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-propan-2-yloxymethanimidamide has a molecular weight of 388.86 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-propan-2-yloxymethanimidamide is sourced from PubChem (CID 46928006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).