2-N-(3-chloro-4-fluorophenyl)-6-ethoxy-4-N-(2-pyrrolidin-1-ylethyl)-1,3,5-triazine-2,4-diamine

C17H22ClFN6O — CID 58039737

IUPAC2-N-(3-chloro-4-fluorophenyl)-6-ethoxy-4-N-(2-pyrrolidin-1-ylethyl)-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(NCCN2CCCC2)nc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C17H22ClFN6O/c1-2-26-17-23-15(20-7-10-25-8-3-4-9-25)22-16(24-17)21-12-5-6-14(19)13(18)11-12/h5-6,11H,2-4,7-10H2,1H3,(H2,20,21,22,23,24)
InChIKeyHUJWSXUZQDXSBB-UHFFFAOYSA-N
MW380.86 g/mol
LogP3.31
Rot. Bonds8

About 2-N-(3-chloro-4-fluorophenyl)-6-ethoxy-4-N-(2-pyrrolidin-1-ylethyl)-1,3,5-triazine-2,4-diamine

2-N-(3-chloro-4-fluorophenyl)-6-ethoxy-4-N-(2-pyrrolidin-1-ylethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 58039737) has the molecular formula C17H22ClFN6O and a molecular weight of 380.86 g/mol. Its IUPAC name is 2-N-(3-chloro-4-fluorophenyl)-6-ethoxy-4-N-(2-pyrrolidin-1-ylethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-fluorophenyl)-6-ethoxy-4-N-(2-pyrrolidin-1-ylethyl)-1,3,5-triazine-2,4-diamine
PubChem CID58039737
Molecular FormulaC17H22ClFN6O
Molecular Weight380.86 g/mol
Exact Mass380.15
IUPAC Name2-N-(3-chloro-4-fluorophenyl)-6-ethoxy-4-N-(2-pyrrolidin-1-ylethyl)-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(NCCN2CCCC2)nc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C17H22ClFN6O/c1-2-26-17-23-15(20-7-10-25-8-3-4-9-25)22-16(24-17)21-12-5-6-14(19)13(18)11-12/h5-6,11H,2-4,7-10H2,1H3,(H2,20,21,22,23,24)
InChIKeyHUJWSXUZQDXSBB-UHFFFAOYSA-N
XLogP3.31
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.86
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-6-ethoxy-4-N-(2-pyrrolidin-1-ylethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-6-ethoxy-4-N-(2-pyrrolidin-1-ylethyl)-1,3,5-triazine-2,4-diamine (CID 58039737) is 2-N-(3-chloro-4-fluorophenyl)-6-ethoxy-4-N-(2-pyrrolidin-1-ylethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-fluorophenyl)-6-ethoxy-4-N-(2-pyrrolidin-1-ylethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-fluorophenyl)-6-ethoxy-4-N-(2-pyrrolidin-1-ylethyl)-1,3,5-triazine-2,4-diamine is CCOc1nc(NCCN2CCCC2)nc(Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 2-N-(3-chloro-4-fluorophenyl)-6-ethoxy-4-N-(2-pyrrolidin-1-ylethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is HUJWSXUZQDXSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN6O/c1-2-26-17-23-15(20-7-10-25-8-3-4-9-25)22-16(24-17)21-12-5-6-14(19)13(18)11-12/h5-6,11H,2-4,7-10H2,1H3,(H2,20,21,22,23,24).
What are the key properties of 2-N-(3-chloro-4-fluorophenyl)-6-ethoxy-4-N-(2-pyrrolidin-1-ylethyl)-1,3,5-triazine-2,4-diamine?
2-N-(3-chloro-4-fluorophenyl)-6-ethoxy-4-N-(2-pyrrolidin-1-ylethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 380.86 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-fluorophenyl)-6-ethoxy-4-N-(2-pyrrolidin-1-ylethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58039737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).