4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine

C12H9N5O2 — CID 53363043

IUPAC4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine
SMILESNc1nccc(-c2c[nH]c3cc([N+](=O)[O-])ccc23)n1
InChIInChI=1S/C12H9N5O2/c13-12-14-4-3-10(16-12)9-6-15-11-5-7(17(18)19)1-2-8(9)11/h1-6,15H,(H2,13,14,16)
InChIKeyLAOXQBJHKSGGMY-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.12
Rot. Bonds2

About 4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine

4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine (PubChem CID 53363043) has the molecular formula C12H9N5O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine
PubChem CID53363043
Molecular FormulaC12H9N5O2
Molecular Weight255.24 g/mol
Exact Mass255.08
IUPAC Name4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine
SMILESNc1nccc(-c2c[nH]c3cc([N+](=O)[O-])ccc23)n1
InChIInChI=1S/C12H9N5O2/c13-12-14-4-3-10(16-12)9-6-15-11-5-7(17(18)19)1-2-8(9)11/h1-6,15H,(H2,13,14,16)
InChIKeyLAOXQBJHKSGGMY-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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Related Compounds

6-Nitro-1H-indole
CID 78502
Meridianin D
CID 401171
Meridianin C
CID 10017019
6-Nitrogramine
CID 23385
4-(1H-indol-3-yl)pyrimidin-2-amine
CID 400433
5-Nitro-2-(4-pyridinyl)-1H-benzimidazole
CID 617535
6-Nitro-2-(pyridin-3-yl)-1H-benzimidazole
CID 617536
3-(pyridin-4-yl)-1H-indol-6-amine
CID 44410928
(3-(4-Imino-3,5,12-triazatetracyclo(9.7.0.0^(2,7).0^(13,18))octadeca-1(11),2,6,13,15,17-hexaen-16-yl)prop-2-yn-1-yl)dimethylamine
CID 165368936
9H-Pyrido(2,3-b)indole
CID 67486
4-Nitro-1H-indole
CID 145766
3-nitro-9H-pyrido[3,4-b]indole
CID 4713455

Frequently Asked Questions

What is the IUPAC name of 4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine (CID 53363043) is 4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine is Nc1nccc(-c2c[nH]c3cc([N+](=O)[O-])ccc23)n1.
What is the InChIKey of 4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The InChIKey is LAOXQBJHKSGGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2/c13-12-14-4-3-10(16-12)9-6-15-11-5-7(17(18)19)1-2-8(9)11/h1-6,15H,(H2,13,14,16).
What are the key properties of 4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine?
4-(6-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-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 53363043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).