6-cyclopropyl-5-iodo-2-(4-nitrophenyl)pyrimidin-4-amine

C13H11IN4O2 — CID 66302976

IUPAC6-cyclopropyl-5-iodo-2-(4-nitrophenyl)pyrimidin-4-amine
SMILESNc1nc(-c2ccc([N+](=O)[O-])cc2)nc(C2CC2)c1I
InChIInChI=1S/C13H11IN4O2/c14-10-11(7-1-2-7)16-13(17-12(10)15)8-3-5-9(6-4-8)18(19)20/h3-7H,1-2H2,(H2,15,16,17)
InChIKeyDFCSGRZTBKYZGI-UHFFFAOYSA-N
MW382.16 g/mol
LogP3.12
Rot. Bonds3

About 6-cyclopropyl-5-iodo-2-(4-nitrophenyl)pyrimidin-4-amine

6-cyclopropyl-5-iodo-2-(4-nitrophenyl)pyrimidin-4-amine (PubChem CID 66302976) has the molecular formula C13H11IN4O2 and a molecular weight of 382.16 g/mol. Its IUPAC name is 6-cyclopropyl-5-iodo-2-(4-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-cyclopropyl-5-iodo-2-(4-nitrophenyl)pyrimidin-4-amine
PubChem CID66302976
Molecular FormulaC13H11IN4O2
Molecular Weight382.16 g/mol
Exact Mass381.99
IUPAC Name6-cyclopropyl-5-iodo-2-(4-nitrophenyl)pyrimidin-4-amine
SMILESNc1nc(-c2ccc([N+](=O)[O-])cc2)nc(C2CC2)c1I
InChIInChI=1S/C13H11IN4O2/c14-10-11(7-1-2-7)16-13(17-12(10)15)8-3-5-9(6-4-8)18(19)20/h3-7H,1-2H2,(H2,15,16,17)
InChIKeyDFCSGRZTBKYZGI-UHFFFAOYSA-N
XLogP3.12
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.16
LogP ≤ 53.12
H-Bond Donors ≤ 51
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 6-cyclopropyl-5-iodo-2-(4-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of 6-cyclopropyl-5-iodo-2-(4-nitrophenyl)pyrimidin-4-amine (CID 66302976) is 6-cyclopropyl-5-iodo-2-(4-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-cyclopropyl-5-iodo-2-(4-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-cyclopropyl-5-iodo-2-(4-nitrophenyl)pyrimidin-4-amine is Nc1nc(-c2ccc([N+](=O)[O-])cc2)nc(C2CC2)c1I.
What is the InChIKey of 6-cyclopropyl-5-iodo-2-(4-nitrophenyl)pyrimidin-4-amine?
The InChIKey is DFCSGRZTBKYZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN4O2/c14-10-11(7-1-2-7)16-13(17-12(10)15)8-3-5-9(6-4-8)18(19)20/h3-7H,1-2H2,(H2,15,16,17).
What are the key properties of 6-cyclopropyl-5-iodo-2-(4-nitrophenyl)pyrimidin-4-amine?
6-cyclopropyl-5-iodo-2-(4-nitrophenyl)pyrimidin-4-amine has a molecular weight of 382.16 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-5-iodo-2-(4-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 66302976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).