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

C24H27N5O2 — CID 169375282

IUPACmethyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-phenylprop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1)c1ccccc1
InChIInChI=1S/C24H27N5O2/c1-31-21(30)20(18-8-4-2-5-9-18)16-17-10-12-19(13-11-17)29-23(26)27-22(25)28-24(29)14-6-3-7-15-24/h2,4-5,8-13,16H,3,6-7,14-15H2,1H3,(H4,25,26,27,28)
InChIKeyKTOUABDCPJALSZ-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.51
Rot. Bonds4

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

methyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-phenylprop-2-enoate (PubChem CID 169375282) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-phenylprop-2-enoate
PubChem CID169375282
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Namemethyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-phenylprop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1)c1ccccc1
InChIInChI=1S/C24H27N5O2/c1-31-21(30)20(18-8-4-2-5-9-18)16-17-10-12-19(13-11-17)29-23(26)27-22(25)28-24(29)14-6-3-7-15-24/h2,4-5,8-13,16H,3,6-7,14-15H2,1H3,(H4,25,26,27,28)
InChIKeyKTOUABDCPJALSZ-UHFFFAOYSA-N
XLogP3.51
TPSA106.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate
CID 3239884
Ethyl 3-({4-amino-1,3,5-triazaspiro[5.5]undeca-2,4-dien-2-YL}amino)benzoate
CID 3649661
Propyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate
CID 118464428
ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)benzoate
CID 6602962
Ethyl 4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate
CID 308867
Methyl 4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate
CID 44264162
Ethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)-methylamino]benzoate
CID 127026921
Ethyl 2-amino-4-[4-(dimethylamino)phenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 167165846
Ethyl 4-[(4-amino-1,3,5-triazaspiro[5.5]undeca-2,4-dien-2-yl)amino]benzoate
CID 806290
Dimethyl 4-phenyl-1-(p-tolyl)-6-(p-tolylimino)-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675039
3-[4-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-2-[[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]propanoic acid
CID 13580785
Methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorobenzoate
CID 169373721

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-phenylprop-2-enoate?
The IUPAC name of methyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-phenylprop-2-enoate (CID 169375282) is methyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-phenylprop-2-enoate.
What is the SMILES notation for methyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-phenylprop-2-enoate?
The canonical SMILES for methyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-phenylprop-2-enoate is COC(=O)C(=Cc1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1)c1ccccc1.
What is the InChIKey of methyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-phenylprop-2-enoate?
The InChIKey is KTOUABDCPJALSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-31-21(30)20(18-8-4-2-5-9-18)16-17-10-12-19(13-11-17)29-23(26)27-22(25)28-24(29)14-6-3-7-15-24/h2,4-5,8-13,16H,3,6-7,14-15H2,1H3,(H4,25,26,27,28).
What are the key properties of methyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-phenylprop-2-enoate?
methyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-phenylprop-2-enoate has a molecular weight of 417.51 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-phenylprop-2-enoate is sourced from PubChem (CID 169375282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).