N-[(Z)-2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethylideneamino]pyridine-4-carboxamide

C14H12BrN7O3 — CID 6297758

IUPACN-[(Z)-2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethylideneamino]pyridine-4-carboxamide
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2C/C=N\NC(=O)c1ccncc1
InChIInChI=1S/C14H12BrN7O3/c1-21-10-9(12(24)19-14(21)25)22(13(15)18-10)7-6-17-20-11(23)8-2-4-16-5-3-8/h2-6H,7H2,1H3,(H,20,23)(H,19,24,25)/b17-6-
InChIKeyQHGHMVUVCRHIGA-FMQZQXMHSA-N
MW406.20 g/mol
LogP-0.00
Rot. Bonds4

About N-[(Z)-2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethylideneamino]pyridine-4-carboxamide

N-[(Z)-2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethylideneamino]pyridine-4-carboxamide (PubChem CID 6297758) has the molecular formula C14H12BrN7O3 and a molecular weight of 406.20 g/mol. Its IUPAC name is N-[(Z)-2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethylideneamino]pyridine-4-carboxamide
PubChem CID6297758
Molecular FormulaC14H12BrN7O3
Molecular Weight406.20 g/mol
Exact Mass405.02
IUPAC NameN-[(Z)-2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethylideneamino]pyridine-4-carboxamide
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2C/C=N\NC(=O)c1ccncc1
InChIInChI=1S/C14H12BrN7O3/c1-21-10-9(12(24)19-14(21)25)22(13(15)18-10)7-6-17-20-11(23)8-2-4-16-5-3-8/h2-6H,7H2,1H3,(H,20,23)(H,19,24,25)/b17-6-
InChIKeyQHGHMVUVCRHIGA-FMQZQXMHSA-N
XLogP-0.00
TPSA127.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.20
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione
CID 3063551
N-[(Z)-propylideneamino]pyridine-4-carboxamide
CID 6119038
8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
CID 3120017
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
CID 16810382
N-[(E)-3-aminopropylideneamino]pyridine-4-carboxamide
CID 58684890
8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione
CID 3113208
N-[(Z)-1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)propylideneamino]pyridine-4-carboxamide
CID 135795770
7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione
CID 3120030
8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 1108706
8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
CID 3104096

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(Z)-2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethylideneamino]pyridine-4-carboxamide (CID 6297758) is N-[(Z)-2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(Z)-2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(Z)-2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethylideneamino]pyridine-4-carboxamide is Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C/C=N\NC(=O)c1ccncc1.
What is the InChIKey of N-[(Z)-2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethylideneamino]pyridine-4-carboxamide?
The InChIKey is QHGHMVUVCRHIGA-FMQZQXMHSA-N. The full InChI is InChI=1S/C14H12BrN7O3/c1-21-10-9(12(24)19-14(21)25)22(13(15)18-10)7-6-17-20-11(23)8-2-4-16-5-3-8/h2-6H,7H2,1H3,(H,20,23)(H,19,24,25)/b17-6-.
What are the key properties of N-[(Z)-2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethylideneamino]pyridine-4-carboxamide?
N-[(Z)-2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethylideneamino]pyridine-4-carboxamide has a molecular weight of 406.20 g/mol, XLogP of -0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 6297758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).