2-cyclopropyl-4-N-(2-iodophenyl)pyrimidine-4,6-diamine

C13H13IN4 — CID 80956491

IUPAC2-cyclopropyl-4-N-(2-iodophenyl)pyrimidine-4,6-diamine
SMILESNc1cc(Nc2ccccc2I)nc(C2CC2)n1
InChIInChI=1S/C13H13IN4/c14-9-3-1-2-4-10(9)16-12-7-11(15)17-13(18-12)8-5-6-8/h1-4,7-8H,5-6H2,(H3,15,16,17,18)
InChIKeyKCSQQUDYSIZTPO-UHFFFAOYSA-N
MW352.18 g/mol
LogP3.28
Rot. Bonds3

About 2-cyclopropyl-4-N-(2-iodophenyl)pyrimidine-4,6-diamine

2-cyclopropyl-4-N-(2-iodophenyl)pyrimidine-4,6-diamine (PubChem CID 80956491) has the molecular formula C13H13IN4 and a molecular weight of 352.18 g/mol. Its IUPAC name is 2-cyclopropyl-4-N-(2-iodophenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-cyclopropyl-4-N-(2-iodophenyl)pyrimidine-4,6-diamine
PubChem CID80956491
Molecular FormulaC13H13IN4
Molecular Weight352.18 g/mol
Exact Mass352.02
IUPAC Name2-cyclopropyl-4-N-(2-iodophenyl)pyrimidine-4,6-diamine
SMILESNc1cc(Nc2ccccc2I)nc(C2CC2)n1
InChIInChI=1S/C13H13IN4/c14-9-3-1-2-4-10(9)16-12-7-11(15)17-13(18-12)8-5-6-8/h1-4,7-8H,5-6H2,(H3,15,16,17,18)
InChIKeyKCSQQUDYSIZTPO-UHFFFAOYSA-N
XLogP3.28
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-N-(2-iodophenyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-cyclopropyl-4-N-(2-iodophenyl)pyrimidine-4,6-diamine (CID 80956491) is 2-cyclopropyl-4-N-(2-iodophenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-cyclopropyl-4-N-(2-iodophenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-cyclopropyl-4-N-(2-iodophenyl)pyrimidine-4,6-diamine is Nc1cc(Nc2ccccc2I)nc(C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-4-N-(2-iodophenyl)pyrimidine-4,6-diamine?
The InChIKey is KCSQQUDYSIZTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN4/c14-9-3-1-2-4-10(9)16-12-7-11(15)17-13(18-12)8-5-6-8/h1-4,7-8H,5-6H2,(H3,15,16,17,18).
What are the key properties of 2-cyclopropyl-4-N-(2-iodophenyl)pyrimidine-4,6-diamine?
2-cyclopropyl-4-N-(2-iodophenyl)pyrimidine-4,6-diamine has a molecular weight of 352.18 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-N-(2-iodophenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80956491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).