4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-chloro-4-pyridinyl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine

C33H26Cl2F4N10O4 — CID 87371179

IUPAC4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-chloro-4-pyridinyl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
SMILESCOc1cc(Nc2ncnc(-c3ccnc(Cl)c3)n2)cc(OC)c1OC.FC(F)C(F)(F)Oc1cccc(Nc2ncnc(-c3ccnc(Cl)c3)n2)c1
InChIInChI=1S/C17H16ClN5O3.C16H10ClF4N5O/c1-24-12-7-11(8-13(25-2)15(12)26-3)22-17-21-9-20-16(23-17)10-4-5-19-14(18)6-10;17-12-6-9(4-5-22-12)13-23-8-24-15(26-13)25-10-2-1-3-11(7-10)27-16(20,21)14(18)19/h4-9H,1-3H3,(H,20,21,22,23);1-8,14H,(H,23,24,25,26)
InChIKeyLXFJGICSKJPVDZ-UHFFFAOYSA-N
MW773.53 g/mol
LogP7.92
Rot. Bonds12

About 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-chloro-4-pyridinyl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine

4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-chloro-4-pyridinyl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine (PubChem CID 87371179) has the molecular formula C33H26Cl2F4N10O4 and a molecular weight of 773.53 g/mol. Its IUPAC name is 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-chloro-4-pyridinyl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-chloro-4-pyridinyl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
PubChem CID87371179
Molecular FormulaC33H26Cl2F4N10O4
Molecular Weight773.53 g/mol
Exact Mass772.15
IUPAC Name4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-chloro-4-pyridinyl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
SMILESCOc1cc(Nc2ncnc(-c3ccnc(Cl)c3)n2)cc(OC)c1OC.FC(F)C(F)(F)Oc1cccc(Nc2ncnc(-c3ccnc(Cl)c3)n2)c1
InChIInChI=1S/C17H16ClN5O3.C16H10ClF4N5O/c1-24-12-7-11(8-13(25-2)15(12)26-3)22-17-21-9-20-16(23-17)10-4-5-19-14(18)6-10;17-12-6-9(4-5-22-12)13-23-8-24-15(26-13)25-10-2-1-3-11(7-10)27-16(20,21)14(18)19/h4-9H,1-3H3,(H,20,21,22,23);1-8,14H,(H,23,24,25,26)
InChIKeyLXFJGICSKJPVDZ-UHFFFAOYSA-N
XLogP7.92
TPSA164.10 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.53
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-chloro-4-pyridinyl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-chloro-4-pyridinyl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-chloro-4-pyridinyl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine (CID 87371179) is 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-chloro-4-pyridinyl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-chloro-4-pyridinyl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-chloro-4-pyridinyl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine is COc1cc(Nc2ncnc(-c3ccnc(Cl)c3)n2)cc(OC)c1OC.FC(F)C(F)(F)Oc1cccc(Nc2ncnc(-c3ccnc(Cl)c3)n2)c1.
What is the InChIKey of 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-chloro-4-pyridinyl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine?
The InChIKey is LXFJGICSKJPVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3.C16H10ClF4N5O/c1-24-12-7-11(8-13(25-2)15(12)26-3)22-17-21-9-20-16(23-17)10-4-5-19-14(18)6-10;17-12-6-9(4-5-22-12)13-23-8-24-15(26-13)25-10-2-1-3-11(7-10)27-16(20,21)14(18)19/h4-9H,1-3H3,(H,20,21,22,23);1-8,14H,(H,23,24,25,26).
What are the key properties of 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-chloro-4-pyridinyl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine?
4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-chloro-4-pyridinyl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine has a molecular weight of 773.53 g/mol, XLogP of 7.92, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-chloro-4-pyridinyl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 87371179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).