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

C23H25ClFN5O2 — CID 69208409

IUPAC2-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(N(c2nc(N)nc(Oc3ccccc3F)n2)C2CCCCCC2)cc1Cl
InChIInChI=1S/C23H25ClFN5O2/c1-31-19-13-12-16(14-17(19)24)30(15-8-4-2-3-5-9-15)22-27-21(26)28-23(29-22)32-20-11-7-6-10-18(20)25/h6-7,10-15H,2-5,8-9H2,1H3,(H2,26,27,28,29)
InChIKeyDQYDQZSIZWFRBC-UHFFFAOYSA-N
MW457.94 g/mol
LogP5.91
Rot. Bonds6

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

2-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 69208409) has the molecular formula C23H25ClFN5O2 and a molecular weight of 457.94 g/mol. Its IUPAC name is 2-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine
PubChem CID69208409
Molecular FormulaC23H25ClFN5O2
Molecular Weight457.94 g/mol
Exact Mass457.17
IUPAC Name2-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(N(c2nc(N)nc(Oc3ccccc3F)n2)C2CCCCCC2)cc1Cl
InChIInChI=1S/C23H25ClFN5O2/c1-31-19-13-12-16(14-17(19)24)30(15-8-4-2-3-5-9-15)22-27-21(26)28-23(29-22)32-20-11-7-6-10-18(20)25/h6-7,10-15H,2-5,8-9H2,1H3,(H2,26,27,28,29)
InChIKeyDQYDQZSIZWFRBC-UHFFFAOYSA-N
XLogP5.91
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.94
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine (CID 69208409) is 2-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine is COc1ccc(N(c2nc(N)nc(Oc3ccccc3F)n2)C2CCCCCC2)cc1Cl.
What is the InChIKey of 2-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is DQYDQZSIZWFRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O2/c1-31-19-13-12-16(14-17(19)24)30(15-8-4-2-3-5-9-15)22-27-21(26)28-23(29-22)32-20-11-7-6-10-18(20)25/h6-7,10-15H,2-5,8-9H2,1H3,(H2,26,27,28,29).
What are the key properties of 2-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine?
2-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 457.94 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 69208409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).