methyl 3-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-yl]amino]benzoate

C18H21N5O4 — CID 112956656

IUPACmethyl 3-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnnc(N3CCC4(CC3)OCCO4)n2)c1
InChIInChI=1S/C18H21N5O4/c1-25-16(24)13-3-2-4-14(11-13)20-15-12-19-22-17(21-15)23-7-5-18(6-8-23)26-9-10-27-18/h2-4,11-12H,5-10H2,1H3,(H,20,21,22)
InChIKeyVFKGREUYPPJNIU-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.75
Rot. Bonds4

About methyl 3-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-yl]amino]benzoate

methyl 3-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112956656) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is methyl 3-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112956656
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Namemethyl 3-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnnc(N3CCC4(CC3)OCCO4)n2)c1
InChIInChI=1S/C18H21N5O4/c1-25-16(24)13-3-2-4-14(11-13)20-15-12-19-22-17(21-15)23-7-5-18(6-8-23)26-9-10-27-18/h2-4,11-12H,5-10H2,1H3,(H,20,21,22)
InChIKeyVFKGREUYPPJNIU-UHFFFAOYSA-N
XLogP1.75
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]benzoate
CID 112942135
methyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate
CID 112862728
methyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonyl]amino]benzoate
CID 109160015
N-[3-[(3-pyrrolidin-1-yl-1,2,4-triazin-5-yl)amino]phenyl]acetamide
CID 112941370
N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-yl]-5-methyl-1,2-oxazol-3-amine
CID 112956689
N-(2,3-dichlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-amine
CID 112956678
N-(2,5-dimethylphenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-amine
CID 112956607
methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968437
methyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]amino]benzoate
CID 109003312
methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967409
methyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112965647
N-(3-bromophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine
CID 112897545

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-yl]amino]benzoate (CID 112956656) is methyl 3-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1cccc(Nc2cnnc(N3CCC4(CC3)OCCO4)n2)c1.
What is the InChIKey of methyl 3-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is VFKGREUYPPJNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-25-16(24)13-3-2-4-14(11-13)20-15-12-19-22-17(21-15)23-7-5-18(6-8-23)26-9-10-27-18/h2-4,11-12H,5-10H2,1H3,(H,20,21,22).
What are the key properties of methyl 3-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 3-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 371.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112956656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).