(2Z)-2-[(6-amino-4,8-dioxo-7H-imidazo[4,5-e][1,3]diazepin-1-yl)methylidene]-N-(diaminomethylidene)cyclopropane-1-carboxamide

C12H12N8O3 — CID 10829175

IUPAC(2Z)-2-[(6-amino-4,8-dioxo-7H-imidazo[4,5-e][1,3]diazepin-1-yl)methylidene]-N-(diaminomethylidene)cyclopropane-1-carboxamide
SMILESNC(N)=NC(=O)C1C/C1=C/n1cnc2c(=O)nc(N)[nH]c(=O)c21
InChIInChI=1S/C12H12N8O3/c13-11(14)17-8(21)5-1-4(5)2-20-3-16-6-7(20)10(23)19-12(15)18-9(6)22/h2-3,5H,1H2,(H4,13,14,17,21)(H3,15,18,19,22,23)/b4-2-
InChIKeyWQHLKRUSDDXBQC-RQOWECAXSA-N
MW316.28 g/mol
LogP-2.28
Rot. Bonds2

About (2Z)-2-[(6-amino-4,8-dioxo-7H-imidazo[4,5-e][1,3]diazepin-1-yl)methylidene]-N-(diaminomethylidene)cyclopropane-1-carboxamide

(2Z)-2-[(6-amino-4,8-dioxo-7H-imidazo[4,5-e][1,3]diazepin-1-yl)methylidene]-N-(diaminomethylidene)cyclopropane-1-carboxamide (PubChem CID 10829175) has the molecular formula C12H12N8O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is (2Z)-2-[(6-amino-4,8-dioxo-7H-imidazo[4,5-e][1,3]diazepin-1-yl)methylidene]-N-(diaminomethylidene)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(2Z)-2-[(6-amino-4,8-dioxo-7H-imidazo[4,5-e][1,3]diazepin-1-yl)methylidene]-N-(diaminomethylidene)cyclopropane-1-carboxamide
PubChem CID10829175
Molecular FormulaC12H12N8O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Name(2Z)-2-[(6-amino-4,8-dioxo-7H-imidazo[4,5-e][1,3]diazepin-1-yl)methylidene]-N-(diaminomethylidene)cyclopropane-1-carboxamide
SMILESNC(N)=NC(=O)C1C/C1=C/n1cnc2c(=O)nc(N)[nH]c(=O)c21
InChIInChI=1S/C12H12N8O3/c13-11(14)17-8(21)5-1-4(5)2-20-3-16-6-7(20)10(23)19-12(15)18-9(6)22/h2-3,5H,1H2,(H4,13,14,17,21)(H3,15,18,19,22,23)/b4-2-
InChIKeyWQHLKRUSDDXBQC-RQOWECAXSA-N
XLogP-2.28
TPSA188.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 5-2.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2Z)-2-[(6-amino-4,8-dioxo-7H-imidazo[4,5-e][1,3]diazepin-1-yl)methylidene]-N-(diaminomethylidene)cyclopropane-1-carboxamide with MolForge

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Related Compounds

6-amino-1-iodo-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
CID 143864919
2-amino-9-[(E)-[(2R)-2-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one
CID 135856560
2-amino-9-[(E)-[(2R)-2-[(1S)-1,2-dihydroxyethyl]cyclopropylidene]methyl]-1H-purin-6-one
CID 135885178
[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methyl 2-methylpropanoate
CID 139474417
2-amino-7-[9-oxo-9-(2-oxocyclohexyl)nonyl]-1H-purin-6-one
CID 137176217
2-amino-7-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one
CID 137211616
2-amino-9-[(E)-[(3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one
CID 135511266
2-amino-9-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one
CID 137211637
[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate
CID 175465566
2-amino-9-prop-2-enoyl-1H-purin-6-one
CID 175161679
2-amino-7-(2-methylprop-2-enoyl)-1H-purin-6-one
CID 139915497
2-amino-9-(4-hydroxy-2-methylidenecyclopentyl)-1H-purin-6-one
CID 137031211

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(6-amino-4,8-dioxo-7H-imidazo[4,5-e][1,3]diazepin-1-yl)methylidene]-N-(diaminomethylidene)cyclopropane-1-carboxamide?
The IUPAC name of (2Z)-2-[(6-amino-4,8-dioxo-7H-imidazo[4,5-e][1,3]diazepin-1-yl)methylidene]-N-(diaminomethylidene)cyclopropane-1-carboxamide (CID 10829175) is (2Z)-2-[(6-amino-4,8-dioxo-7H-imidazo[4,5-e][1,3]diazepin-1-yl)methylidene]-N-(diaminomethylidene)cyclopropane-1-carboxamide.
What is the SMILES notation for (2Z)-2-[(6-amino-4,8-dioxo-7H-imidazo[4,5-e][1,3]diazepin-1-yl)methylidene]-N-(diaminomethylidene)cyclopropane-1-carboxamide?
The canonical SMILES for (2Z)-2-[(6-amino-4,8-dioxo-7H-imidazo[4,5-e][1,3]diazepin-1-yl)methylidene]-N-(diaminomethylidene)cyclopropane-1-carboxamide is NC(N)=NC(=O)C1C/C1=C/n1cnc2c(=O)nc(N)[nH]c(=O)c21.
What is the InChIKey of (2Z)-2-[(6-amino-4,8-dioxo-7H-imidazo[4,5-e][1,3]diazepin-1-yl)methylidene]-N-(diaminomethylidene)cyclopropane-1-carboxamide?
The InChIKey is WQHLKRUSDDXBQC-RQOWECAXSA-N. The full InChI is InChI=1S/C12H12N8O3/c13-11(14)17-8(21)5-1-4(5)2-20-3-16-6-7(20)10(23)19-12(15)18-9(6)22/h2-3,5H,1H2,(H4,13,14,17,21)(H3,15,18,19,22,23)/b4-2-.
What are the key properties of (2Z)-2-[(6-amino-4,8-dioxo-7H-imidazo[4,5-e][1,3]diazepin-1-yl)methylidene]-N-(diaminomethylidene)cyclopropane-1-carboxamide?
(2Z)-2-[(6-amino-4,8-dioxo-7H-imidazo[4,5-e][1,3]diazepin-1-yl)methylidene]-N-(diaminomethylidene)cyclopropane-1-carboxamide has a molecular weight of 316.28 g/mol, XLogP of -2.28, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(6-amino-4,8-dioxo-7H-imidazo[4,5-e][1,3]diazepin-1-yl)methylidene]-N-(diaminomethylidene)cyclopropane-1-carboxamide is sourced from PubChem (CID 10829175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).