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

C22H29ClN6O — CID 171851212

IUPAC2-N-(4-ethoxyphenyl)-1-(3-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCCOc1ccc(NC2N=C(N)N=C(N3CCCC3)N2c2cccc(C)c2)cc1.Cl
InChIInChI=1S/C22H28N6O.ClH/c1-3-29-19-11-9-17(10-12-19)24-21-25-20(23)26-22(27-13-4-5-14-27)28(21)18-8-6-7-16(2)15-18;/h6-12,15,21,24H,3-5,13-14H2,1-2H3,(H2,23,25);1H
InChIKeyKEKOYJOCQLPWCO-UHFFFAOYSA-N
MW428.97 g/mol
LogP3.80
Rot. Bonds5

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

2-N-(4-ethoxyphenyl)-1-(3-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 171851212) has the molecular formula C22H29ClN6O and a molecular weight of 428.97 g/mol. Its IUPAC name is 2-N-(4-ethoxyphenyl)-1-(3-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-(4-ethoxyphenyl)-1-(3-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID171851212
Molecular FormulaC22H29ClN6O
Molecular Weight428.97 g/mol
Exact Mass428.21
IUPAC Name2-N-(4-ethoxyphenyl)-1-(3-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCCOc1ccc(NC2N=C(N)N=C(N3CCCC3)N2c2cccc(C)c2)cc1.Cl
InChIInChI=1S/C22H28N6O.ClH/c1-3-29-19-11-9-17(10-12-19)24-21-25-20(23)26-22(27-13-4-5-14-27)28(21)18-8-6-7-16(2)15-18;/h6-12,15,21,24H,3-5,13-14H2,1-2H3,(H2,23,25);1H
InChIKeyKEKOYJOCQLPWCO-UHFFFAOYSA-N
XLogP3.80
TPSA78.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.97
LogP ≤ 53.80
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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Related Compounds

2-N-(4-ethoxyphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
CID 171850981
2-N-(4-fluorophenyl)-1-(3-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
CID 171851280
2-N-(4-fluorophenyl)-1-(3-methoxyphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
CID 171851225
2-N,1-bis(3-methylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
CID 171851474
2-N-(3,5-dimethylphenyl)-1-phenyl-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine
CID 171851185
2-N-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
CID 171851334
2-N-(4-ethoxyphenyl)-6-morpholin-4-yl-1-(4-propan-2-ylphenyl)-2H-1,3,5-triazine-2,4-diamine
CID 171851276
2-N-(3,5-dimethylphenyl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
CID 171851387
2-N-(4-ethoxyphenyl)-1-(2-methoxyphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
CID 171851167
2-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
CID 171851458
2-N-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
CID 171851420
2-N-(3,5-dimethylphenyl)-6-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-2,4-diamine
CID 171851492

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-ethoxyphenyl)-1-(3-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 2-N-(4-ethoxyphenyl)-1-(3-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride (CID 171851212) is 2-N-(4-ethoxyphenyl)-1-(3-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 2-N-(4-ethoxyphenyl)-1-(3-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 2-N-(4-ethoxyphenyl)-1-(3-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride is CCOc1ccc(NC2N=C(N)N=C(N3CCCC3)N2c2cccc(C)c2)cc1.Cl.
What is the InChIKey of 2-N-(4-ethoxyphenyl)-1-(3-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is KEKOYJOCQLPWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O.ClH/c1-3-29-19-11-9-17(10-12-19)24-21-25-20(23)26-22(27-13-4-5-14-27)28(21)18-8-6-7-16(2)15-18;/h6-12,15,21,24H,3-5,13-14H2,1-2H3,(H2,23,25);1H.
What are the key properties of 2-N-(4-ethoxyphenyl)-1-(3-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
2-N-(4-ethoxyphenyl)-1-(3-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 428.97 g/mol, XLogP of 3.80, 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-(3-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 171851212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).