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

C21H27ClN6 — CID 171851271

IUPAC2-N-(4-ethylphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCCc1ccc(NC2N=C(N)N=C(N3CCCC3)N2c2ccccc2)cc1.Cl
InChIInChI=1S/C21H26N6.ClH/c1-2-16-10-12-17(13-11-16)23-20-24-19(22)25-21(26-14-6-7-15-26)27(20)18-8-4-3-5-9-18;/h3-5,8-13,20,23H,2,6-7,14-15H2,1H3,(H2,22,24);1H
InChIKeyWXWXOQGSZQWVGR-UHFFFAOYSA-N
MW398.94 g/mol
LogP3.65
Rot. Bonds4

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

2-N-(4-ethylphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 171851271) has the molecular formula C21H27ClN6 and a molecular weight of 398.94 g/mol. Its IUPAC name is 2-N-(4-ethylphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-(4-ethylphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID171851271
Molecular FormulaC21H27ClN6
Molecular Weight398.94 g/mol
Exact Mass398.20
IUPAC Name2-N-(4-ethylphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCCc1ccc(NC2N=C(N)N=C(N3CCCC3)N2c2ccccc2)cc1.Cl
InChIInChI=1S/C21H26N6.ClH/c1-2-16-10-12-17(13-11-16)23-20-24-19(22)25-21(26-14-6-7-15-26)27(20)18-8-4-3-5-9-18;/h3-5,8-13,20,23H,2,6-7,14-15H2,1H3,(H2,22,24);1H
InChIKeyWXWXOQGSZQWVGR-UHFFFAOYSA-N
XLogP3.65
TPSA69.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(4-ethylphenyl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
CID 171851053
2-N-(4-ethylphenyl)-1-(3-fluorophenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine
CID 171851204
2-N-(4-chlorophenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine
CID 171851348
2-N-(3,5-dimethylphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine
CID 171851185
2-N-(4-fluorophenyl)-1-(3-methoxyphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
CID 171851225
2-N-(3-chlorophenyl)-1-(4-ethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
CID 171851200
2-N-(3,5-dimethylphenyl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine
CID 171851388
2-N,1-bis(3,4-dimethylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine
CID 171851173
2-N-(3-chloro-4-methoxyphenyl)-6-morpholin-4-yl-1-phenyl-2H-1,3,5-triazine-2,4-diamine
CID 171851398
2-N-(4-chlorophenyl)-1-(4-methylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
CID 171851202
2-N,1-bis(3-methylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
CID 171851474
2-N-(4-ethoxyphenyl)-6-morpholin-4-yl-1-(4-propan-2-ylphenyl)-2H-1,3,5-triazine-2,4-diamine
CID 171851276

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-ethylphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 2-N-(4-ethylphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride (CID 171851271) is 2-N-(4-ethylphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 2-N-(4-ethylphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 2-N-(4-ethylphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride is CCc1ccc(NC2N=C(N)N=C(N3CCCC3)N2c2ccccc2)cc1.Cl.
What is the InChIKey of 2-N-(4-ethylphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is WXWXOQGSZQWVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6.ClH/c1-2-16-10-12-17(13-11-16)23-20-24-19(22)25-21(26-14-6-7-15-26)27(20)18-8-4-3-5-9-18;/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-ethylphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
2-N-(4-ethylphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 398.94 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-ethylphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 171851271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).