5-cyclopropyl-2-(4-fluorophenyl)-4-(iodomethyl)pyrimidine

C14H12FIN2 — CID 168968727

IUPAC5-cyclopropyl-2-(4-fluorophenyl)-4-(iodomethyl)pyrimidine
SMILESFc1ccc(-c2ncc(C3CC3)c(CI)n2)cc1
InChIInChI=1S/C14H12FIN2/c15-11-5-3-10(4-6-11)14-17-8-12(9-1-2-9)13(7-16)18-14/h3-6,8-9H,1-2,7H2
InChIKeyONAPXKFJRLBKOW-UHFFFAOYSA-N
MW354.17 g/mol
LogP4.10
Rot. Bonds3

About 5-cyclopropyl-2-(4-fluorophenyl)-4-(iodomethyl)pyrimidine

5-cyclopropyl-2-(4-fluorophenyl)-4-(iodomethyl)pyrimidine (PubChem CID 168968727) has the molecular formula C14H12FIN2 and a molecular weight of 354.17 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-fluorophenyl)-4-(iodomethyl)pyrimidine.

Molecular Properties

Compound Name5-cyclopropyl-2-(4-fluorophenyl)-4-(iodomethyl)pyrimidine
PubChem CID168968727
Molecular FormulaC14H12FIN2
Molecular Weight354.17 g/mol
Exact Mass354.00
IUPAC Name5-cyclopropyl-2-(4-fluorophenyl)-4-(iodomethyl)pyrimidine
SMILESFc1ccc(-c2ncc(C3CC3)c(CI)n2)cc1
InChIInChI=1S/C14H12FIN2/c15-11-5-3-10(4-6-11)14-17-8-12(9-1-2-9)13(7-16)18-14/h3-6,8-9H,1-2,7H2
InChIKeyONAPXKFJRLBKOW-UHFFFAOYSA-N
XLogP4.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-4-(iodomethyl)pyrimidine?
The IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-4-(iodomethyl)pyrimidine (CID 168968727) is 5-cyclopropyl-2-(4-fluorophenyl)-4-(iodomethyl)pyrimidine.
What is the SMILES notation for 5-cyclopropyl-2-(4-fluorophenyl)-4-(iodomethyl)pyrimidine?
The canonical SMILES for 5-cyclopropyl-2-(4-fluorophenyl)-4-(iodomethyl)pyrimidine is Fc1ccc(-c2ncc(C3CC3)c(CI)n2)cc1.
What is the InChIKey of 5-cyclopropyl-2-(4-fluorophenyl)-4-(iodomethyl)pyrimidine?
The InChIKey is ONAPXKFJRLBKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FIN2/c15-11-5-3-10(4-6-11)14-17-8-12(9-1-2-9)13(7-16)18-14/h3-6,8-9H,1-2,7H2.
What are the key properties of 5-cyclopropyl-2-(4-fluorophenyl)-4-(iodomethyl)pyrimidine?
5-cyclopropyl-2-(4-fluorophenyl)-4-(iodomethyl)pyrimidine has a molecular weight of 354.17 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(4-fluorophenyl)-4-(iodomethyl)pyrimidine is sourced from PubChem (CID 168968727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).