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

C12H8IN5O2 — CID 53363047

IUPAC5-iodo-4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine
SMILESNc1ncc(I)c(-c2c[nH]c3cc([N+](=O)[O-])ccc23)n1
InChIInChI=1S/C12H8IN5O2/c13-9-5-16-12(14)17-11(9)8-4-15-10-3-6(18(19)20)1-2-7(8)10/h1-5,15H,(H2,14,16,17)
InChIKeyYBRPAXPNKCZYHM-UHFFFAOYSA-N
MW381.13 g/mol
LogP2.72
Rot. Bonds2

About 5-iodo-4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine

5-iodo-4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine (PubChem CID 53363047) has the molecular formula C12H8IN5O2 and a molecular weight of 381.13 g/mol. Its IUPAC name is 5-iodo-4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-iodo-4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine
PubChem CID53363047
Molecular FormulaC12H8IN5O2
Molecular Weight381.13 g/mol
Exact Mass380.97
IUPAC Name5-iodo-4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine
SMILESNc1ncc(I)c(-c2c[nH]c3cc([N+](=O)[O-])ccc23)n1
InChIInChI=1S/C12H8IN5O2/c13-9-5-16-12(14)17-11(9)8-4-15-10-3-6(18(19)20)1-2-7(8)10/h1-5,15H,(H2,14,16,17)
InChIKeyYBRPAXPNKCZYHM-UHFFFAOYSA-N
XLogP2.72
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.13
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 5-iodo-4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-iodo-4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine (CID 53363047) is 5-iodo-4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-iodo-4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-iodo-4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine is Nc1ncc(I)c(-c2c[nH]c3cc([N+](=O)[O-])ccc23)n1.
What is the InChIKey of 5-iodo-4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The InChIKey is YBRPAXPNKCZYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8IN5O2/c13-9-5-16-12(14)17-11(9)8-4-15-10-3-6(18(19)20)1-2-7(8)10/h1-5,15H,(H2,14,16,17).
What are the key properties of 5-iodo-4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine?
5-iodo-4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine has a molecular weight of 381.13 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 53363047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).