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

C21H27ClN6O — CID 171850981

IUPAC2-N-(4-ethoxyphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCCOc1ccc(NC2N=C(N)N=C(N3CCCC3)N2c2ccccc2)cc1.Cl
InChIInChI=1S/C21H26N6O.ClH/c1-2-28-18-12-10-16(11-13-18)23-20-24-19(22)25-21(26-14-6-7-15-26)27(20)17-8-4-3-5-9-17;/h3-5,8-13,20,23H,2,6-7,14-15H2,1H3,(H2,22,24);1H
InChIKeyVOJWSDMWEZMVEM-UHFFFAOYSA-N
MW414.94 g/mol
LogP3.49
Rot. Bonds5

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

2-N-(4-ethoxyphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 171850981) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is 2-N-(4-ethoxyphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-(4-ethoxyphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID171850981
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC Name2-N-(4-ethoxyphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCCOc1ccc(NC2N=C(N)N=C(N3CCCC3)N2c2ccccc2)cc1.Cl
InChIInChI=1S/C21H26N6O.ClH/c1-2-28-18-12-10-16(11-13-18)23-20-24-19(22)25-21(26-14-6-7-15-26)27(20)17-8-4-3-5-9-17;/h3-5,8-13,20,23H,2,6-7,14-15H2,1H3,(H2,22,24);1H
InChIKeyVOJWSDMWEZMVEM-UHFFFAOYSA-N
XLogP3.49
TPSA78.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-ethoxyphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 2-N-(4-ethoxyphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride (CID 171850981) is 2-N-(4-ethoxyphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 2-N-(4-ethoxyphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 2-N-(4-ethoxyphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride is CCOc1ccc(NC2N=C(N)N=C(N3CCCC3)N2c2ccccc2)cc1.Cl.
What is the InChIKey of 2-N-(4-ethoxyphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is VOJWSDMWEZMVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O.ClH/c1-2-28-18-12-10-16(11-13-18)23-20-24-19(22)25-21(26-14-6-7-15-26)27(20)17-8-4-3-5-9-17;/h3-5,8-13,20,23H,2,6-7,14-15H2,1H3,(H2,22,24);1H.
What are the key properties of 2-N-(4-ethoxyphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
2-N-(4-ethoxyphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 414.94 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-ethoxyphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 171850981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).