[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-chloroquinoline-6-carboxylate

C20H14ClFN6O2 — CID 55730044

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-chloroquinoline-6-carboxylate
SMILESNc1nc(COC(=O)c2ccc3nc(Cl)ccc3c2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H14ClFN6O2/c21-16-8-2-11-9-12(1-7-15(11)25-16)18(29)30-10-17-26-19(23)28-20(27-17)24-14-5-3-13(22)4-6-14/h1-9H,10H2,(H3,23,24,26,27,28)
InChIKeyZTEPKWYEPNEQSB-UHFFFAOYSA-N
MW424.82 g/mol
LogP3.90
Rot. Bonds5

About [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-chloroquinoline-6-carboxylate

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-chloroquinoline-6-carboxylate (PubChem CID 55730044) has the molecular formula C20H14ClFN6O2 and a molecular weight of 424.82 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-chloroquinoline-6-carboxylate
PubChem CID55730044
Molecular FormulaC20H14ClFN6O2
Molecular Weight424.82 g/mol
Exact Mass424.09
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-chloroquinoline-6-carboxylate
SMILESNc1nc(COC(=O)c2ccc3nc(Cl)ccc3c2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H14ClFN6O2/c21-16-8-2-11-9-12(1-7-15(11)25-16)18(29)30-10-17-26-19(23)28-20(27-17)24-14-5-3-13(22)4-6-14/h1-9H,10H2,(H3,23,24,26,27,28)
InChIKeyZTEPKWYEPNEQSB-UHFFFAOYSA-N
XLogP3.90
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.82
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-chloroquinoline-6-carboxylate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-chloroquinoline-6-carboxylate (CID 55730044) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-chloroquinoline-6-carboxylate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-chloroquinoline-6-carboxylate is Nc1nc(COC(=O)c2ccc3nc(Cl)ccc3c2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-chloroquinoline-6-carboxylate?
The InChIKey is ZTEPKWYEPNEQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN6O2/c21-16-8-2-11-9-12(1-7-15(11)25-16)18(29)30-10-17-26-19(23)28-20(27-17)24-14-5-3-13(22)4-6-14/h1-9H,10H2,(H3,23,24,26,27,28).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-chloroquinoline-6-carboxylate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-chloroquinoline-6-carboxylate has a molecular weight of 424.82 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55730044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).