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

C17H16FN7O2S — CID 27270226

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cs1
InChIInChI=1S/C17H16FN7O2S/c1-2-7-20-17-22-12(9-28-17)14(26)27-8-13-23-15(19)25-16(24-13)21-11-5-3-10(18)4-6-11/h2-6,9H,1,7-8H2,(H,20,22)(H3,19,21,23,24,25)
InChIKeyBWAXOTQZSWJHJE-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.75
Rot. Bonds8

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

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 27270226) has the molecular formula C17H16FN7O2S and a molecular weight of 401.43 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID27270226
Molecular FormulaC17H16FN7O2S
Molecular Weight401.43 g/mol
Exact Mass401.11
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cs1
InChIInChI=1S/C17H16FN7O2S/c1-2-7-20-17-22-12(9-28-17)14(26)27-8-13-23-15(19)25-16(24-13)21-11-5-3-10(18)4-6-11/h2-6,9H,1,7-8H2,(H,20,22)(H3,19,21,23,24,25)
InChIKeyBWAXOTQZSWJHJE-UHFFFAOYSA-N
XLogP2.75
TPSA127.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 27270226) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cs1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is BWAXOTQZSWJHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN7O2S/c1-2-7-20-17-22-12(9-28-17)14(26)27-8-13-23-15(19)25-16(24-13)21-11-5-3-10(18)4-6-11/h2-6,9H,1,7-8H2,(H,20,22)(H3,19,21,23,24,25).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 401.43 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 27270226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).