methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorobenzoate

C16H20FN5O2 — CID 169373721

IUPACmethyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorobenzoate
SMILESCOC(=O)c1ccc(N2C(N)=NC(N)=NC23CCCCC3)c(F)c1
InChIInChI=1S/C16H20FN5O2/c1-24-13(23)10-5-6-12(11(17)9-10)22-15(19)20-14(18)21-16(22)7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H4,18,19,20,21)
InChIKeyXHNPQEDLMIKQRS-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.72
Rot. Bonds2

About methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorobenzoate

methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorobenzoate (PubChem CID 169373721) has the molecular formula C16H20FN5O2 and a molecular weight of 333.37 g/mol. Its IUPAC name is methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorobenzoate
PubChem CID169373721
Molecular FormulaC16H20FN5O2
Molecular Weight333.37 g/mol
Exact Mass333.16
IUPAC Namemethyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorobenzoate
SMILESCOC(=O)c1ccc(N2C(N)=NC(N)=NC23CCCCC3)c(F)c1
InChIInChI=1S/C16H20FN5O2/c1-24-13(23)10-5-6-12(11(17)9-10)22-15(19)20-14(18)21-16(22)7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H4,18,19,20,21)
InChIKeyXHNPQEDLMIKQRS-UHFFFAOYSA-N
XLogP1.72
TPSA106.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorobenzoate with MolForge

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Related Compounds

N,N'-Bis(4-ethoxycarbonylphenyl)formamidine
CID 93818
Ethyl 4-[(6-tert-butyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)amino]benzoate
CID 135410639
Ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate
CID 3239884
Methyl 4-{[(4-fluorophenyl)carbamoyl]amino}benzoate
CID 2402760
Ethyl 3-({4-amino-1,3,5-triazaspiro[5.5]undeca-2,4-dien-2-YL}amino)benzoate
CID 3649661
Methyl 4-[(3-fluorophenyl)carbamoylamino]benzoate
CID 6466215
Ethyl 3-[[4-(dimethylamino)-1,3,5-triazaspiro[5.5]undeca-1,4-dien-2-yl]amino]benzoate
CID 118464425
Propyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate
CID 118464428
Ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)amino]benzoate
CID 136928971
Bis(4-ethoxycarbonylphenylamino)methane
CID 577700
Methyl 4-(diphenylamino)benzoate
CID 5110567
Benzoic acid, 4-(((methylphenylamino)methylene)amino)-, ethyl ester
CID 93817

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorobenzoate?
The IUPAC name of methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorobenzoate (CID 169373721) is methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorobenzoate.
What is the SMILES notation for methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorobenzoate?
The canonical SMILES for methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorobenzoate is COC(=O)c1ccc(N2C(N)=NC(N)=NC23CCCCC3)c(F)c1.
What is the InChIKey of methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorobenzoate?
The InChIKey is XHNPQEDLMIKQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O2/c1-24-13(23)10-5-6-12(11(17)9-10)22-15(19)20-14(18)21-16(22)7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H4,18,19,20,21).
What are the key properties of methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorobenzoate?
methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorobenzoate has a molecular weight of 333.37 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorobenzoate is sourced from PubChem (CID 169373721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).