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

C22H29ClN6 — CID 171851387

IUPAC2-N-(3,5-dimethylphenyl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCc1ccc(N2C(N3CCCC3)=NC(N)=NC2Nc2cc(C)cc(C)c2)cc1.Cl
InChIInChI=1S/C22H28N6.ClH/c1-15-6-8-19(9-7-15)28-21(24-18-13-16(2)12-17(3)14-18)25-20(23)26-22(28)27-10-4-5-11-27;/h6-9,12-14,21,24H,4-5,10-11H2,1-3H3,(H2,23,25);1H
InChIKeyBIPUCCSHZTUMCH-UHFFFAOYSA-N
MW412.97 g/mol
LogP4.02
Rot. Bonds3

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

2-N-(3,5-dimethylphenyl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 171851387) has the molecular formula C22H29ClN6 and a molecular weight of 412.97 g/mol. Its IUPAC name is 2-N-(3,5-dimethylphenyl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-(3,5-dimethylphenyl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID171851387
Molecular FormulaC22H29ClN6
Molecular Weight412.97 g/mol
Exact Mass412.21
IUPAC Name2-N-(3,5-dimethylphenyl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCc1ccc(N2C(N3CCCC3)=NC(N)=NC2Nc2cc(C)cc(C)c2)cc1.Cl
InChIInChI=1S/C22H28N6.ClH/c1-15-6-8-19(9-7-15)28-21(24-18-13-16(2)12-17(3)14-18)25-20(23)26-22(28)27-10-4-5-11-27;/h6-9,12-14,21,24H,4-5,10-11H2,1-3H3,(H2,23,25);1H
InChIKeyBIPUCCSHZTUMCH-UHFFFAOYSA-N
XLogP4.02
TPSA69.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.97
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3,5-dimethylphenyl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 2-N-(3,5-dimethylphenyl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride (CID 171851387) is 2-N-(3,5-dimethylphenyl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 2-N-(3,5-dimethylphenyl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 2-N-(3,5-dimethylphenyl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride is Cc1ccc(N2C(N3CCCC3)=NC(N)=NC2Nc2cc(C)cc(C)c2)cc1.Cl.
What is the InChIKey of 2-N-(3,5-dimethylphenyl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is BIPUCCSHZTUMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6.ClH/c1-15-6-8-19(9-7-15)28-21(24-18-13-16(2)12-17(3)14-18)25-20(23)26-22(28)27-10-4-5-11-27;/h6-9,12-14,21,24H,4-5,10-11H2,1-3H3,(H2,23,25);1H.
What are the key properties of 2-N-(3,5-dimethylphenyl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
2-N-(3,5-dimethylphenyl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 412.97 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,5-dimethylphenyl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 171851387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).