6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;ethyl 2-methylidene-4-[4-(trifluoromethyl)phenoxy]pentanoate

C23H31ClF3N5O3 — CID 158937920

IUPAC6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;ethyl 2-methylidene-4-[4-(trifluoromethyl)phenoxy]pentanoate
SMILESC=C(CC(C)Oc1ccc(C(F)(F)F)cc1)C(=O)OCC.CCNc1nc(Cl)nc(NC(C)C)n1
InChIInChI=1S/C15H17F3O3.C8H14ClN5/c1-4-20-14(19)10(2)9-11(3)21-13-7-5-12(6-8-13)15(16,17)18;1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5-8,11H,2,4,9H2,1,3H3;5H,4H2,1-3H3,(H2,10,11,12,13,14)
InChIKeyJJWNABICNMWKCS-UHFFFAOYSA-N
MW517.98 g/mol
LogP5.76
Rot. Bonds10

About 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;ethyl 2-methylidene-4-[4-(trifluoromethyl)phenoxy]pentanoate

6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;ethyl 2-methylidene-4-[4-(trifluoromethyl)phenoxy]pentanoate (PubChem CID 158937920) has the molecular formula C23H31ClF3N5O3 and a molecular weight of 517.98 g/mol. Its IUPAC name is 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;ethyl 2-methylidene-4-[4-(trifluoromethyl)phenoxy]pentanoate.

Molecular Properties

Compound Name6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;ethyl 2-methylidene-4-[4-(trifluoromethyl)phenoxy]pentanoate
PubChem CID158937920
Molecular FormulaC23H31ClF3N5O3
Molecular Weight517.98 g/mol
Exact Mass517.21
IUPAC Name6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;ethyl 2-methylidene-4-[4-(trifluoromethyl)phenoxy]pentanoate
SMILESC=C(CC(C)Oc1ccc(C(F)(F)F)cc1)C(=O)OCC.CCNc1nc(Cl)nc(NC(C)C)n1
InChIInChI=1S/C15H17F3O3.C8H14ClN5/c1-4-20-14(19)10(2)9-11(3)21-13-7-5-12(6-8-13)15(16,17)18;1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5-8,11H,2,4,9H2,1,3H3;5H,4H2,1-3H3,(H2,10,11,12,13,14)
InChIKeyJJWNABICNMWKCS-UHFFFAOYSA-N
XLogP5.76
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.98
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;ethyl 2-methylidene-4-[4-(trifluoromethyl)phenoxy]pentanoate?
The IUPAC name of 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;ethyl 2-methylidene-4-[4-(trifluoromethyl)phenoxy]pentanoate (CID 158937920) is 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;ethyl 2-methylidene-4-[4-(trifluoromethyl)phenoxy]pentanoate.
What is the SMILES notation for 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;ethyl 2-methylidene-4-[4-(trifluoromethyl)phenoxy]pentanoate?
The canonical SMILES for 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;ethyl 2-methylidene-4-[4-(trifluoromethyl)phenoxy]pentanoate is C=C(CC(C)Oc1ccc(C(F)(F)F)cc1)C(=O)OCC.CCNc1nc(Cl)nc(NC(C)C)n1.
What is the InChIKey of 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;ethyl 2-methylidene-4-[4-(trifluoromethyl)phenoxy]pentanoate?
The InChIKey is JJWNABICNMWKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3.C8H14ClN5/c1-4-20-14(19)10(2)9-11(3)21-13-7-5-12(6-8-13)15(16,17)18;1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5-8,11H,2,4,9H2,1,3H3;5H,4H2,1-3H3,(H2,10,11,12,13,14).
What are the key properties of 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;ethyl 2-methylidene-4-[4-(trifluoromethyl)phenoxy]pentanoate?
6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;ethyl 2-methylidene-4-[4-(trifluoromethyl)phenoxy]pentanoate has a molecular weight of 517.98 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;ethyl 2-methylidene-4-[4-(trifluoromethyl)phenoxy]pentanoate is sourced from PubChem (CID 158937920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).