3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzaldehyde

C20H17ClFN3O2 — CID 53321837

IUPAC3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzaldehyde
SMILESCOc1nc(NCCc2c(F)cccc2Cl)cc(-c2cccc(C=O)c2)n1
InChIInChI=1S/C20H17ClFN3O2/c1-27-20-24-18(14-5-2-4-13(10-14)12-26)11-19(25-20)23-9-8-15-16(21)6-3-7-17(15)22/h2-7,10-12H,8-9H2,1H3,(H,23,24,25)
InChIKeyRADNMCGCMBSLHM-UHFFFAOYSA-N
MW385.83 g/mol
LogP4.41
Rot. Bonds7

About 3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzaldehyde

3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzaldehyde (PubChem CID 53321837) has the molecular formula C20H17ClFN3O2 and a molecular weight of 385.83 g/mol. Its IUPAC name is 3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzaldehyde.

Molecular Properties

Compound Name3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzaldehyde
PubChem CID53321837
Molecular FormulaC20H17ClFN3O2
Molecular Weight385.83 g/mol
Exact Mass385.10
IUPAC Name3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzaldehyde
SMILESCOc1nc(NCCc2c(F)cccc2Cl)cc(-c2cccc(C=O)c2)n1
InChIInChI=1S/C20H17ClFN3O2/c1-27-20-24-18(14-5-2-4-13(10-14)12-26)11-19(25-20)23-9-8-15-16(21)6-3-7-17(15)22/h2-7,10-12H,8-9H2,1H3,(H,23,24,25)
InChIKeyRADNMCGCMBSLHM-UHFFFAOYSA-N
XLogP4.41
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzaldehyde?
The IUPAC name of 3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzaldehyde (CID 53321837) is 3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzaldehyde.
What is the SMILES notation for 3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzaldehyde?
The canonical SMILES for 3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzaldehyde is COc1nc(NCCc2c(F)cccc2Cl)cc(-c2cccc(C=O)c2)n1.
What is the InChIKey of 3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzaldehyde?
The InChIKey is RADNMCGCMBSLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2/c1-27-20-24-18(14-5-2-4-13(10-14)12-26)11-19(25-20)23-9-8-15-16(21)6-3-7-17(15)22/h2-7,10-12H,8-9H2,1H3,(H,23,24,25).
What are the key properties of 3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzaldehyde?
3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzaldehyde has a molecular weight of 385.83 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzaldehyde is sourced from PubChem (CID 53321837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).