4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[2-(2-fluorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine

C25H29ClFN5O3 — CID 11569627

IUPAC4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[2-(2-fluorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(OCCOc3ccccc3F)n2)cc1Cl
InChIInChI=1S/C25H29ClFN5O3/c1-33-21-13-12-18(16-19(21)26)29-24-30-23(28-17-8-4-2-3-5-9-17)31-25(32-24)35-15-14-34-22-11-7-6-10-20(22)27/h6-7,10-13,16-17H,2-5,8-9,14-15H2,1H3,(H2,28,29,30,31,32)
InChIKeyWQRFEUJKIIKLFU-UHFFFAOYSA-N
MW501.99 g/mol
LogP6.01
Rot. Bonds10

About 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[2-(2-fluorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine

4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[2-(2-fluorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine (PubChem CID 11569627) has the molecular formula C25H29ClFN5O3 and a molecular weight of 501.99 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[2-(2-fluorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[2-(2-fluorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine
PubChem CID11569627
Molecular FormulaC25H29ClFN5O3
Molecular Weight501.99 g/mol
Exact Mass501.19
IUPAC Name4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[2-(2-fluorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(OCCOc3ccccc3F)n2)cc1Cl
InChIInChI=1S/C25H29ClFN5O3/c1-33-21-13-12-18(16-19(21)26)29-24-30-23(28-17-8-4-2-3-5-9-17)31-25(32-24)35-15-14-34-22-11-7-6-10-20(22)27/h6-7,10-13,16-17H,2-5,8-9,14-15H2,1H3,(H2,28,29,30,31,32)
InChIKeyWQRFEUJKIIKLFU-UHFFFAOYSA-N
XLogP6.01
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.99
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[2-(2-fluorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[2-(2-fluorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine (CID 11569627) is 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[2-(2-fluorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[2-(2-fluorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[2-(2-fluorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(NC3CCCCCC3)nc(OCCOc3ccccc3F)n2)cc1Cl.
What is the InChIKey of 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[2-(2-fluorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine?
The InChIKey is WQRFEUJKIIKLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O3/c1-33-21-13-12-18(16-19(21)26)29-24-30-23(28-17-8-4-2-3-5-9-17)31-25(32-24)35-15-14-34-22-11-7-6-10-20(22)27/h6-7,10-13,16-17H,2-5,8-9,14-15H2,1H3,(H2,28,29,30,31,32).
What are the key properties of 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[2-(2-fluorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine?
4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[2-(2-fluorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine has a molecular weight of 501.99 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[2-(2-fluorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 11569627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).