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

C16H22N6O — CID 169378066

IUPAC3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C16H22N6O/c1-10-5-6-11(13(17)23)9-12(10)22-15(19)20-14(18)21-16(22)7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H2,17,23)(H4,18,19,20,21)
InChIKeySPTQFRFWQUIWEN-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.20
Rot. Bonds2

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

3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide (PubChem CID 169378066) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide.

Molecular Properties

Compound Name3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide
PubChem CID169378066
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C16H22N6O/c1-10-5-6-11(13(17)23)9-12(10)22-15(19)20-14(18)21-16(22)7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H2,17,23)(H4,18,19,20,21)
InChIKeySPTQFRFWQUIWEN-UHFFFAOYSA-N
XLogP1.20
TPSA123.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide
CID 169374961
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-4-methylbenzamide
CID 169374241
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid
CID 169378317
1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-piperidin-1-ylphenyl]ethanone
CID 169376442
4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169374516
1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone
CID 169377769
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-methylphenol
CID 169378253
1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone
CID 169376461
5-(2,4-dibromo-5-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375803
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dimethylphenol
CID 169375793
ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169373608
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(3,4-dimethylphenyl)benzamide
CID 169374546

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide?
The IUPAC name of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide (CID 169378066) is 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide.
What is the SMILES notation for 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide?
The canonical SMILES for 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide is Cc1ccc(C(N)=O)cc1N1C(N)=NC(N)=NC12CCCCC2.
What is the InChIKey of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide?
The InChIKey is SPTQFRFWQUIWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-10-5-6-11(13(17)23)9-12(10)22-15(19)20-14(18)21-16(22)7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H2,17,23)(H4,18,19,20,21).
What are the key properties of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide?
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide has a molecular weight of 314.39 g/mol, XLogP of 1.20, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide is sourced from PubChem (CID 169378066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).