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

C18H25N5O2 — CID 141478019

IUPACmethyl 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-ethylbenzoate
SMILESCCc1c(C(=O)OC)cccc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C18H25N5O2/c1-3-12-13(15(24)25-2)8-7-9-14(12)23-17(20)21-16(19)22-18(23)10-5-4-6-11-18/h7-9H,3-6,10-11H2,1-2H3,(H4,19,20,21,22)
InChIKeyIUQBVPWZCNMZSU-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.15
Rot. Bonds3

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

methyl 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-ethylbenzoate (PubChem CID 141478019) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is methyl 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-ethylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-ethylbenzoate
PubChem CID141478019
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Namemethyl 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-ethylbenzoate
SMILESCCc1c(C(=O)OC)cccc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C18H25N5O2/c1-3-12-13(15(24)25-2)8-7-9-14(12)23-17(20)21-16(19)22-18(23)10-5-4-6-11-18/h7-9H,3-6,10-11H2,1-2H3,(H4,19,20,21,22)
InChIKeyIUQBVPWZCNMZSU-UHFFFAOYSA-N
XLogP2.15
TPSA106.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169373608
methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169378302
2-methylpropyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169373936
methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzoate
CID 169377785
ethyl 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazine-1-carboxylate
CID 169375810
methyl 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-iodobenzoate
CID 169378101
ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate
CID 169373670
methyl 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methoxyphenyl]acetate
CID 169375587
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 169375153
1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone
CID 169377769
5-[3-chloro-2-(diethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375995
8-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)quinoline-2-carboxylic acid
CID 169377248

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-ethylbenzoate?
The IUPAC name of methyl 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-ethylbenzoate (CID 141478019) is methyl 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-ethylbenzoate.
What is the SMILES notation for methyl 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-ethylbenzoate?
The canonical SMILES for methyl 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-ethylbenzoate is CCc1c(C(=O)OC)cccc1N1C(N)=NC(N)=NC12CCCCC2.
What is the InChIKey of methyl 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-ethylbenzoate?
The InChIKey is IUQBVPWZCNMZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-3-12-13(15(24)25-2)8-7-9-14(12)23-17(20)21-16(19)22-18(23)10-5-4-6-11-18/h7-9H,3-6,10-11H2,1-2H3,(H4,19,20,21,22).
What are the key properties of methyl 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-ethylbenzoate?
methyl 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-ethylbenzoate has a molecular weight of 343.43 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-ethylbenzoate is sourced from PubChem (CID 141478019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).