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'}

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Related Compounds

5-fluoro-2-pyrrolidin-1-ylpyrimidine
CID 91819592
1-(5-tert-butyl-2-pyridinyl)-4-(2-chloroethyl)-1,4-diazepane
CID 107875541
1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazole-4-carbonitrile
CID 59144928
1-(4-chlorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol
CID 59144919
(1S)-1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol
CID 10020651
4-chloro-1-(5-fluoropyrimidin-2-yl)azepane
CID 130671020
2-[4-(5-propan-2-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol
CID 155198588
1-(2-chloroethyl)-4-(1-ethylimidazol-2-yl)-1,4-diazepane
CID 55184601
5-[4-(5-iodopyrimidin-2-yl)-1,4-diazepan-1-yl]pentan-1-amine
CID 116648245
1-(2-chloroethyl)-4-(4-methyl-6-propoxypyrimidin-2-yl)-1,4-diazepane
CID 115973845
4-(5-fluoropyrimidin-2-yl)thiomorpholine
CID 119103581
2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine
CID 102273193

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).