6-(2-methyl-1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine

C13H12N6O2 — CID 174705063

IUPAC6-(2-methyl-1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine
SMILESCc1cc2cc(-c3nc(N)nc(N)c3[N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C13H12N6O2/c1-6-4-8-5-7(2-3-9(8)16-6)10-11(19(20)21)12(14)18-13(15)17-10/h2-5,16H,1H3,(H4,14,15,17,18)
InChIKeyTUNRBOAPDRJESE-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.01
Rot. Bonds2

About 6-(2-methyl-1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine

6-(2-methyl-1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine (PubChem CID 174705063) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is 6-(2-methyl-1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(2-methyl-1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine
PubChem CID174705063
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Name6-(2-methyl-1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine
SMILESCc1cc2cc(-c3nc(N)nc(N)c3[N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C13H12N6O2/c1-6-4-8-5-7(2-3-9(8)16-6)10-11(19(20)21)12(14)18-13(15)17-10/h2-5,16H,1H3,(H4,14,15,17,18)
InChIKeyTUNRBOAPDRJESE-UHFFFAOYSA-N
XLogP2.01
TPSA136.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 6-(2-methyl-1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-(2-methyl-1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine (CID 174705063) is 6-(2-methyl-1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-(2-methyl-1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-(2-methyl-1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine is Cc1cc2cc(-c3nc(N)nc(N)c3[N+](=O)[O-])ccc2[nH]1.
What is the InChIKey of 6-(2-methyl-1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is TUNRBOAPDRJESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2/c1-6-4-8-5-7(2-3-9(8)16-6)10-11(19(20)21)12(14)18-13(15)17-10/h2-5,16H,1H3,(H4,14,15,17,18).
What are the key properties of 6-(2-methyl-1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine?
6-(2-methyl-1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 284.28 g/mol, XLogP of 2.01, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 174705063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).