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

C16H19ClIN5O2 — CID 169378101

IUPACmethyl 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-iodobenzoate
SMILESCOC(=O)c1cc(Cl)cc(I)c1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C16H19ClIN5O2/c1-25-13(24)10-7-9(17)8-11(18)12(10)23-15(20)21-14(19)22-16(23)5-3-2-4-6-16/h7-8H,2-6H2,1H3,(H4,19,20,21,22)
InChIKeyXORAUPBGVIIHON-UHFFFAOYSA-N
MW475.72 g/mol
LogP2.84
Rot. Bonds2

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

methyl 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-iodobenzoate (PubChem CID 169378101) has the molecular formula C16H19ClIN5O2 and a molecular weight of 475.72 g/mol. Its IUPAC name is methyl 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-iodobenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-iodobenzoate
PubChem CID169378101
Molecular FormulaC16H19ClIN5O2
Molecular Weight475.72 g/mol
Exact Mass475.03
IUPAC Namemethyl 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-iodobenzoate
SMILESCOC(=O)c1cc(Cl)cc(I)c1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C16H19ClIN5O2/c1-25-13(24)10-7-9(17)8-11(18)12(10)23-15(20)21-14(19)22-16(23)5-3-2-4-6-16/h7-8H,2-6H2,1H3,(H4,19,20,21,22)
InChIKeyXORAUPBGVIIHON-UHFFFAOYSA-N
XLogP2.84
TPSA106.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.72
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169378302
methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzoate
CID 169377785
methyl 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-ethylbenzoate
CID 141478019
3,5-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169373806
ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate
CID 169373670
(4-chlorophenyl)-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxyphenyl]methanone
CID 169374258
methyl 5-chloro-3-iodo-2-pyrrolidin-1-ylbenzoate
CID 168515668
5-(4-bromo-2,6-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373625
5-(4,6-dibromo-2,3-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373941
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoic acid
CID 169373966
2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethylbenzamide
CID 169374272
2,6-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenol
CID 169378221

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-iodobenzoate?
The IUPAC name of methyl 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-iodobenzoate (CID 169378101) is methyl 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-iodobenzoate.
What is the SMILES notation for methyl 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-iodobenzoate?
The canonical SMILES for methyl 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-iodobenzoate is COC(=O)c1cc(Cl)cc(I)c1N1C(N)=NC(N)=NC12CCCCC2.
What is the InChIKey of methyl 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-iodobenzoate?
The InChIKey is XORAUPBGVIIHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClIN5O2/c1-25-13(24)10-7-9(17)8-11(18)12(10)23-15(20)21-14(19)22-16(23)5-3-2-4-6-16/h7-8H,2-6H2,1H3,(H4,19,20,21,22).
What are the key properties of methyl 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-iodobenzoate?
methyl 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-iodobenzoate has a molecular weight of 475.72 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-iodobenzoate is sourced from PubChem (CID 169378101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).