1-(2-chloroethyl)-4-(5-fluoropyrimidin-2-yl)-1,4-diazepane

C11H16ClFN4 — CID 104606670

IUPAC1-(2-chloroethyl)-4-(5-fluoropyrimidin-2-yl)-1,4-diazepane
SMILESFc1cnc(N2CCCN(CCCl)CC2)nc1
InChIInChI=1S/C11H16ClFN4/c12-2-5-16-3-1-4-17(7-6-16)11-14-8-10(13)9-15-11/h8-9H,1-7H2
InChIKeyVITCTFNSGDYBKQ-UHFFFAOYSA-N
MW258.73 g/mol
LogP1.37
Rot. Bonds3

About 1-(2-chloroethyl)-4-(5-fluoropyrimidin-2-yl)-1,4-diazepane

1-(2-chloroethyl)-4-(5-fluoropyrimidin-2-yl)-1,4-diazepane (PubChem CID 104606670) has the molecular formula C11H16ClFN4 and a molecular weight of 258.73 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(5-fluoropyrimidin-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(5-fluoropyrimidin-2-yl)-1,4-diazepane
PubChem CID104606670
Molecular FormulaC11H16ClFN4
Molecular Weight258.73 g/mol
Exact Mass258.10
IUPAC Name1-(2-chloroethyl)-4-(5-fluoropyrimidin-2-yl)-1,4-diazepane
SMILESFc1cnc(N2CCCN(CCCl)CC2)nc1
InChIInChI=1S/C11H16ClFN4/c12-2-5-16-3-1-4-17(7-6-16)11-14-8-10(13)9-15-11/h8-9H,1-7H2
InChIKeyVITCTFNSGDYBKQ-UHFFFAOYSA-N
XLogP1.37
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-chloroethyl)-4-(5-fluoropyrimidin-2-yl)-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-(5-fluoropyrimidin-2-yl)-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-(5-fluoropyrimidin-2-yl)-1,4-diazepane (CID 104606670) is 1-(2-chloroethyl)-4-(5-fluoropyrimidin-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-(5-fluoropyrimidin-2-yl)-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-(5-fluoropyrimidin-2-yl)-1,4-diazepane is Fc1cnc(N2CCCN(CCCl)CC2)nc1.
What is the InChIKey of 1-(2-chloroethyl)-4-(5-fluoropyrimidin-2-yl)-1,4-diazepane?
The InChIKey is VITCTFNSGDYBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClFN4/c12-2-5-16-3-1-4-17(7-6-16)11-14-8-10(13)9-15-11/h8-9H,1-7H2.
What are the key properties of 1-(2-chloroethyl)-4-(5-fluoropyrimidin-2-yl)-1,4-diazepane?
1-(2-chloroethyl)-4-(5-fluoropyrimidin-2-yl)-1,4-diazepane has a molecular weight of 258.73 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-(5-fluoropyrimidin-2-yl)-1,4-diazepane is sourced from PubChem (CID 104606670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).