5-(1H-indole-5-carboximidoyl)pyrimidine-4,6-diamine

C13H12N6 — CID 145071644

IUPAC5-(1H-indole-5-carboximidoyl)pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc2[nH]ccc2c1)c1c(N)ncnc1N
InChIInChI=1S/C13H12N6/c14-11(10-12(15)18-6-19-13(10)16)8-1-2-9-7(5-8)3-4-17-9/h1-6,14,17H,(H4,15,16,18,19)/b14-11+
InChIKeyWCEDDNPKMUMXMW-SDNWHVSQSA-N
MW252.28 g/mol
LogP1.54
Rot. Bonds2

About 5-(1H-indole-5-carboximidoyl)pyrimidine-4,6-diamine

5-(1H-indole-5-carboximidoyl)pyrimidine-4,6-diamine (PubChem CID 145071644) has the molecular formula C13H12N6 and a molecular weight of 252.28 g/mol. Its IUPAC name is 5-(1H-indole-5-carboximidoyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-(1H-indole-5-carboximidoyl)pyrimidine-4,6-diamine
PubChem CID145071644
Molecular FormulaC13H12N6
Molecular Weight252.28 g/mol
Exact Mass252.11
IUPAC Name5-(1H-indole-5-carboximidoyl)pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc2[nH]ccc2c1)c1c(N)ncnc1N
InChIInChI=1S/C13H12N6/c14-11(10-12(15)18-6-19-13(10)16)8-1-2-9-7(5-8)3-4-17-9/h1-6,14,17H,(H4,15,16,18,19)/b14-11+
InChIKeyWCEDDNPKMUMXMW-SDNWHVSQSA-N
XLogP1.54
TPSA117.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-indole-5-carboximidoyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-(1H-indole-5-carboximidoyl)pyrimidine-4,6-diamine (CID 145071644) is 5-(1H-indole-5-carboximidoyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-(1H-indole-5-carboximidoyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-(1H-indole-5-carboximidoyl)pyrimidine-4,6-diamine is [H]/N=C(\c1ccc2[nH]ccc2c1)c1c(N)ncnc1N.
What is the InChIKey of 5-(1H-indole-5-carboximidoyl)pyrimidine-4,6-diamine?
The InChIKey is WCEDDNPKMUMXMW-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H12N6/c14-11(10-12(15)18-6-19-13(10)16)8-1-2-9-7(5-8)3-4-17-9/h1-6,14,17H,(H4,15,16,18,19)/b14-11+.
What are the key properties of 5-(1H-indole-5-carboximidoyl)pyrimidine-4,6-diamine?
5-(1H-indole-5-carboximidoyl)pyrimidine-4,6-diamine has a molecular weight of 252.28 g/mol, XLogP of 1.54, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indole-5-carboximidoyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 145071644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).