4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine

C12H9N5O2 — CID 53363044

IUPAC4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
SMILESNc1nccc(-c2c[nH]c3c([N+](=O)[O-])cccc23)n1
InChIInChI=1S/C12H9N5O2/c13-12-14-5-4-9(16-12)8-6-15-11-7(8)2-1-3-10(11)17(18)19/h1-6,15H,(H2,13,14,16)
InChIKeySYRGMMJIEWOFNF-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.12
Rot. Bonds2

About 4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine

4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine (PubChem CID 53363044) has the molecular formula C12H9N5O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
PubChem CID53363044
Molecular FormulaC12H9N5O2
Molecular Weight255.24 g/mol
Exact Mass255.08
IUPAC Name4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
SMILESNc1nccc(-c2c[nH]c3c([N+](=O)[O-])cccc23)n1
InChIInChI=1S/C12H9N5O2/c13-12-14-5-4-9(16-12)8-6-15-11-7(8)2-1-3-10(11)17(18)19/h1-6,15H,(H2,13,14,16)
InChIKeySYRGMMJIEWOFNF-UHFFFAOYSA-N
XLogP2.12
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine (CID 53363044) is 4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine is Nc1nccc(-c2c[nH]c3c([N+](=O)[O-])cccc23)n1.
What is the InChIKey of 4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The InChIKey is SYRGMMJIEWOFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2/c13-12-14-5-4-9(16-12)8-6-15-11-7(8)2-1-3-10(11)17(18)19/h1-6,15H,(H2,13,14,16).
What are the key properties of 4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine has a molecular weight of 255.24 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 53363044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).