2-N-(4-fluorophenyl)-1-(3-methoxyphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride

C20H24ClFN6O — CID 171851225

IUPAC2-N-(4-fluorophenyl)-1-(3-methoxyphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCOc1cccc(N2C(N3CCCC3)=NC(N)=NC2Nc2ccc(F)cc2)c1.Cl
InChIInChI=1S/C20H23FN6O.ClH/c1-28-17-6-4-5-16(13-17)27-19(23-15-9-7-14(21)8-10-15)24-18(22)25-20(27)26-11-2-3-12-26;/h4-10,13,19,23H,2-3,11-12H2,1H3,(H2,22,24);1H
InChIKeyHLRRMLHCDZOSKZ-UHFFFAOYSA-N
MW418.90 g/mol
LogP3.24
Rot. Bonds4

About 2-N-(4-fluorophenyl)-1-(3-methoxyphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride

2-N-(4-fluorophenyl)-1-(3-methoxyphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 171851225) has the molecular formula C20H24ClFN6O and a molecular weight of 418.90 g/mol. Its IUPAC name is 2-N-(4-fluorophenyl)-1-(3-methoxyphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-(4-fluorophenyl)-1-(3-methoxyphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID171851225
Molecular FormulaC20H24ClFN6O
Molecular Weight418.90 g/mol
Exact Mass418.17
IUPAC Name2-N-(4-fluorophenyl)-1-(3-methoxyphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCOc1cccc(N2C(N3CCCC3)=NC(N)=NC2Nc2ccc(F)cc2)c1.Cl
InChIInChI=1S/C20H23FN6O.ClH/c1-28-17-6-4-5-16(13-17)27-19(23-15-9-7-14(21)8-10-15)24-18(22)25-20(27)26-11-2-3-12-26;/h4-10,13,19,23H,2-3,11-12H2,1H3,(H2,22,24);1H
InChIKeyHLRRMLHCDZOSKZ-UHFFFAOYSA-N
XLogP3.24
TPSA78.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluorophenyl)-1-(3-methoxyphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 2-N-(4-fluorophenyl)-1-(3-methoxyphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride (CID 171851225) is 2-N-(4-fluorophenyl)-1-(3-methoxyphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 2-N-(4-fluorophenyl)-1-(3-methoxyphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 2-N-(4-fluorophenyl)-1-(3-methoxyphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride is COc1cccc(N2C(N3CCCC3)=NC(N)=NC2Nc2ccc(F)cc2)c1.Cl.
What is the InChIKey of 2-N-(4-fluorophenyl)-1-(3-methoxyphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is HLRRMLHCDZOSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O.ClH/c1-28-17-6-4-5-16(13-17)27-19(23-15-9-7-14(21)8-10-15)24-18(22)25-20(27)26-11-2-3-12-26;/h4-10,13,19,23H,2-3,11-12H2,1H3,(H2,22,24);1H.
What are the key properties of 2-N-(4-fluorophenyl)-1-(3-methoxyphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
2-N-(4-fluorophenyl)-1-(3-methoxyphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 418.90 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-fluorophenyl)-1-(3-methoxyphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 171851225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).