4-(azepan-1-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine

C13H13Cl2FN4 — CID 169000745

IUPAC4-(azepan-1-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine
SMILESFc1c(Cl)ncc2c(N3CCCCCC3)nc(Cl)nc12
InChIInChI=1S/C13H13Cl2FN4/c14-11-9(16)10-8(7-17-11)12(19-13(15)18-10)20-5-3-1-2-4-6-20/h7H,1-6H2
InChIKeyVGIOGTPWKKPQEJ-UHFFFAOYSA-N
MW315.18 g/mol
LogP3.85
Rot. Bonds1

About 4-(azepan-1-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine

4-(azepan-1-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine (PubChem CID 169000745) has the molecular formula C13H13Cl2FN4 and a molecular weight of 315.18 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(azepan-1-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine
PubChem CID169000745
Molecular FormulaC13H13Cl2FN4
Molecular Weight315.18 g/mol
Exact Mass314.05
IUPAC Name4-(azepan-1-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine
SMILESFc1c(Cl)ncc2c(N3CCCCCC3)nc(Cl)nc12
InChIInChI=1S/C13H13Cl2FN4/c14-11-9(16)10-8(7-17-11)12(19-13(15)18-10)20-5-3-1-2-4-6-20/h7H,1-6H2
InChIKeyVGIOGTPWKKPQEJ-UHFFFAOYSA-N
XLogP3.85
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(azepan-1-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine (CID 169000745) is 4-(azepan-1-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(azepan-1-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(azepan-1-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine is Fc1c(Cl)ncc2c(N3CCCCCC3)nc(Cl)nc12.
What is the InChIKey of 4-(azepan-1-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine?
The InChIKey is VGIOGTPWKKPQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN4/c14-11-9(16)10-8(7-17-11)12(19-13(15)18-10)20-5-3-1-2-4-6-20/h7H,1-6H2.
What are the key properties of 4-(azepan-1-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine?
4-(azepan-1-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine has a molecular weight of 315.18 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 169000745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).