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

C17H23N5O2 — CID 169374360

IUPAC1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-hydroxy-5-methylphenyl]ethanone
SMILESCC(=O)c1cc(C)cc(N2C(N)=NC(N)=NC23CCCCC3)c1O
InChIInChI=1S/C17H23N5O2/c1-10-8-12(11(2)23)14(24)13(9-10)22-16(19)20-15(18)21-17(22)6-4-3-5-7-17/h8-9,24H,3-7H2,1-2H3,(H4,18,19,20,21)
InChIKeyQBUREUWUELAHGQ-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.01
Rot. Bonds2

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

1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-hydroxy-5-methylphenyl]ethanone (PubChem CID 169374360) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-hydroxy-5-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-hydroxy-5-methylphenyl]ethanone
PubChem CID169374360
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-hydroxy-5-methylphenyl]ethanone
SMILESCC(=O)c1cc(C)cc(N2C(N)=NC(N)=NC23CCCCC3)c1O
InChIInChI=1S/C17H23N5O2/c1-10-8-12(11(2)23)14(24)13(9-10)22-16(19)20-15(18)21-17(22)6-4-3-5-7-17/h8-9,24H,3-7H2,1-2H3,(H4,18,19,20,21)
InChIKeyQBUREUWUELAHGQ-UHFFFAOYSA-N
XLogP2.01
TPSA117.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone
CID 169377769
1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone
CID 169376461
5-(2,6-difluoro-4-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375379
5-(2-fluoro-4-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373563
5-[4-(4-methylphenyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375974
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid
CID 169378317
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide
CID 169378066
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-(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
ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate
CID 169373670
methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzoate
CID 169377785

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-hydroxy-5-methylphenyl]ethanone?
The IUPAC name of 1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-hydroxy-5-methylphenyl]ethanone (CID 169374360) is 1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-hydroxy-5-methylphenyl]ethanone.
What is the SMILES notation for 1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-hydroxy-5-methylphenyl]ethanone?
The canonical SMILES for 1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-hydroxy-5-methylphenyl]ethanone is CC(=O)c1cc(C)cc(N2C(N)=NC(N)=NC23CCCCC3)c1O.
What is the InChIKey of 1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-hydroxy-5-methylphenyl]ethanone?
The InChIKey is QBUREUWUELAHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-10-8-12(11(2)23)14(24)13(9-10)22-16(19)20-15(18)21-17(22)6-4-3-5-7-17/h8-9,24H,3-7H2,1-2H3,(H4,18,19,20,21).
What are the key properties of 1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-hydroxy-5-methylphenyl]ethanone?
1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-hydroxy-5-methylphenyl]ethanone has a molecular weight of 329.40 g/mol, XLogP of 2.01, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-hydroxy-5-methylphenyl]ethanone is sourced from PubChem (CID 169374360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).