5-(4-methoxy-3-nitrophenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine

C13H11N5O3 — CID 147516402

IUPAC5-(4-methoxy-3-nitrophenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(C2=NCc3ncnc(N)c32)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O3/c1-21-10-3-2-7(4-9(10)18(19)20)12-11-8(5-15-12)16-6-17-13(11)14/h2-4,6H,5H2,1H3,(H2,14,16,17)
InChIKeyFKHVKZKRPVMSLB-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.33
Rot. Bonds3

About 5-(4-methoxy-3-nitrophenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine

5-(4-methoxy-3-nitrophenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine (PubChem CID 147516402) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is 5-(4-methoxy-3-nitrophenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-methoxy-3-nitrophenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine
PubChem CID147516402
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC Name5-(4-methoxy-3-nitrophenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(C2=NCc3ncnc(N)c32)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O3/c1-21-10-3-2-7(4-9(10)18(19)20)12-11-8(5-15-12)16-6-17-13(11)14/h2-4,6H,5H2,1H3,(H2,14,16,17)
InChIKeyFKHVKZKRPVMSLB-UHFFFAOYSA-N
XLogP1.33
TPSA116.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-6-(4-methoxy-3-nitrophenoxy)pyrimidin-4-amine
CID 103202406
5-ethyl-6-(4-methoxy-3-nitrophenoxy)pyrimidin-4-amine
CID 103202408
4-bromo-5-(4-methoxy-3-nitrophenyl)-1,2-oxazol-3-amine
CID 79555784
4-(4-methoxy-3-nitrophenyl)-6-methylsulfanyl-1,3,5-triazin-2-amine
CID 78909383
5-(3,4-dinitrophenyl)-4,6-dimethoxypyrimidine
CID 13449232
2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole
CID 63383509
3-(4-methoxy-3-nitrophenyl)-5-methyl-1H-pyrazole
CID 13170686
1-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035005
5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiole-3-thione
CID 25213773
[3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82358630
4-methoxy-6-(4-methoxy-3-nitrophenoxy)-1,3,5-triazin-2-amine
CID 103202380
4-chloro-6-(4-methoxy-3-nitrophenoxy)pyrimidine
CID 103201625

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-3-nitrophenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 5-(4-methoxy-3-nitrophenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine (CID 147516402) is 5-(4-methoxy-3-nitrophenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-methoxy-3-nitrophenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 5-(4-methoxy-3-nitrophenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine is COc1ccc(C2=NCc3ncnc(N)c32)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-methoxy-3-nitrophenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FKHVKZKRPVMSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c1-21-10-3-2-7(4-9(10)18(19)20)12-11-8(5-15-12)16-6-17-13(11)14/h2-4,6H,5H2,1H3,(H2,14,16,17).
What are the key properties of 5-(4-methoxy-3-nitrophenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine?
5-(4-methoxy-3-nitrophenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine has a molecular weight of 285.26 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-3-nitrophenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 147516402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).