N'-[2-(dimethylaminomethylideneamino)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylmethanimidamide

C18H22N8O — CID 2767356

IUPACN'-[2-(dimethylaminomethylideneamino)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylmethanimidamide
SMILESCOc1ccc(-c2cnc3nc(N=CN(C)C)nn3c2N=CN(C)C)cc1
InChIInChI=1S/C18H22N8O/c1-24(2)11-20-16-15(13-6-8-14(27-5)9-7-13)10-19-18-22-17(23-26(16)18)21-12-25(3)4/h6-12H,1-5H3
InChIKeySTHVRRJPUDSEFZ-UHFFFAOYSA-N
MW366.43 g/mol
LogP2.24
Rot. Bonds6

About N'-[2-(dimethylaminomethylideneamino)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylmethanimidamide

N'-[2-(dimethylaminomethylideneamino)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylmethanimidamide (PubChem CID 2767356) has the molecular formula C18H22N8O and a molecular weight of 366.43 g/mol. Its IUPAC name is N'-[2-(dimethylaminomethylideneamino)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[2-(dimethylaminomethylideneamino)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylmethanimidamide
PubChem CID2767356
Molecular FormulaC18H22N8O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC NameN'-[2-(dimethylaminomethylideneamino)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylmethanimidamide
SMILESCOc1ccc(-c2cnc3nc(N=CN(C)C)nn3c2N=CN(C)C)cc1
InChIInChI=1S/C18H22N8O/c1-24(2)11-20-16-15(13-6-8-14(27-5)9-7-13)10-19-18-22-17(23-26(16)18)21-12-25(3)4/h6-12H,1-5H3
InChIKeySTHVRRJPUDSEFZ-UHFFFAOYSA-N
XLogP2.24
TPSA83.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide
CID 3715620
7-(4-methoxyphenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66491531
6,7-bis(4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 4204890
N'-[7-[(1S)-1-(3-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide
CID 7093967
N'-[6-[4-(difluoromethoxy)phenyl]-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide
CID 139829549
methyl 3-(dimethylaminomethylideneamino)-4-(4-methoxyphenyl)thiophene-2-carboxylate
CID 75466311
2-(4-methoxyphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66505531
2,4-dichloro-5-(4-methoxyphenyl)pyrimidine
CID 19735441
6-(4-methoxyphenyl)-2-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 4220801
N'-(4-methoxy-2-methylphenyl)-N,N-dimethylmethanimidamide
CID 25767
N'-[4-(4-methoxyphenyl)-2,6-dinitrophenyl]-N,N-dimethylmethanimidamide
CID 11210099
11-(4-methoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 66498200

Frequently Asked Questions

What is the IUPAC name of N'-[2-(dimethylaminomethylideneamino)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[2-(dimethylaminomethylideneamino)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylmethanimidamide (CID 2767356) is N'-[2-(dimethylaminomethylideneamino)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[2-(dimethylaminomethylideneamino)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[2-(dimethylaminomethylideneamino)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylmethanimidamide is COc1ccc(-c2cnc3nc(N=CN(C)C)nn3c2N=CN(C)C)cc1.
What is the InChIKey of N'-[2-(dimethylaminomethylideneamino)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylmethanimidamide?
The InChIKey is STHVRRJPUDSEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O/c1-24(2)11-20-16-15(13-6-8-14(27-5)9-7-13)10-19-18-22-17(23-26(16)18)21-12-25(3)4/h6-12H,1-5H3.
What are the key properties of N'-[2-(dimethylaminomethylideneamino)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylmethanimidamide?
N'-[2-(dimethylaminomethylideneamino)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylmethanimidamide has a molecular weight of 366.43 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(dimethylaminomethylideneamino)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 2767356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).