6-amino-1-(2-phenylmethoxyethoxymethyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione

C16H17N5O4 — CID 503439

IUPAC6-amino-1-(2-phenylmethoxyethoxymethyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESNc1nc(=O)c2ncn(COCCOCc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C16H17N5O4/c17-16-19-14(22)12-13(15(23)20-16)21(9-18-12)10-25-7-6-24-8-11-4-2-1-3-5-11/h1-5,9H,6-8,10H2,(H3,17,19,20,22,23)
InChIKeyTZRXWOBFYHRJMN-UHFFFAOYSA-N
MW343.34 g/mol
LogP0.25
Rot. Bonds7

About 6-amino-1-(2-phenylmethoxyethoxymethyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione

6-amino-1-(2-phenylmethoxyethoxymethyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione (PubChem CID 503439) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 6-amino-1-(2-phenylmethoxyethoxymethyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione.

Molecular Properties

Compound Name6-amino-1-(2-phenylmethoxyethoxymethyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
PubChem CID503439
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Name6-amino-1-(2-phenylmethoxyethoxymethyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESNc1nc(=O)c2ncn(COCCOCc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C16H17N5O4/c17-16-19-14(22)12-13(15(23)20-16)21(9-18-12)10-25-7-6-24-8-11-4-2-1-3-5-11/h1-5,9H,6-8,10H2,(H3,17,19,20,22,23)
InChIKeyTZRXWOBFYHRJMN-UHFFFAOYSA-N
XLogP0.25
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-amino-1-(2-phenylmethoxyethoxymethyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione with MolForge

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Related Compounds

AC1Nanky
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CID 135467921
Ilp-III-37
CID 24789279
Ilp-III-41
CID 24789281
Ilp-II-112
CID 24789494
Ilp-II-113
CID 24789495
Ilp-II-110
CID 24792915
benzyl 2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]acetate chloride
CID 24892502
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 4-(morpholin-4-ylmethyl)benzoate
CID 136127061
6H-Purin-6-one, 2-amino-1,9-dihydro-9-[[1-(hydroxymethyl)-2-(phenylmethoxy)ethoxy]methyl]-
CID 135465634
benzyl (2S)-4-methyl-2-[[5-(methylcarbamoyl)-1H-imidazole-4-carbonyl]amino]pentanoate
CID 16196388
benzyl (2S)-2-[[5-(diethylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate
CID 16196411

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(2-phenylmethoxyethoxymethyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The IUPAC name of 6-amino-1-(2-phenylmethoxyethoxymethyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione (CID 503439) is 6-amino-1-(2-phenylmethoxyethoxymethyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione.
What is the SMILES notation for 6-amino-1-(2-phenylmethoxyethoxymethyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The canonical SMILES for 6-amino-1-(2-phenylmethoxyethoxymethyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione is Nc1nc(=O)c2ncn(COCCOCc3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 6-amino-1-(2-phenylmethoxyethoxymethyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The InChIKey is TZRXWOBFYHRJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4/c17-16-19-14(22)12-13(15(23)20-16)21(9-18-12)10-25-7-6-24-8-11-4-2-1-3-5-11/h1-5,9H,6-8,10H2,(H3,17,19,20,22,23).
What are the key properties of 6-amino-1-(2-phenylmethoxyethoxymethyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
6-amino-1-(2-phenylmethoxyethoxymethyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione has a molecular weight of 343.34 g/mol, XLogP of 0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(2-phenylmethoxyethoxymethyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione is sourced from PubChem (CID 503439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).