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

C21H25ClN6O2 — CID 171851458

IUPAC2-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCc1ccc(N2C(N3CCCC3)=NC(N)=NC2Nc2ccc3c(c2)OCO3)cc1.Cl
InChIInChI=1S/C21H24N6O2.ClH/c1-14-4-7-16(8-5-14)27-20(23-15-6-9-17-18(12-15)29-13-28-17)24-19(22)25-21(27)26-10-2-3-11-26;/h4-9,12,20,23H,2-3,10-11,13H2,1H3,(H2,22,24);1H
InChIKeyCUKDPKSFDUNUCQ-UHFFFAOYSA-N
MW428.92 g/mol
LogP3.13
Rot. Bonds3

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

2-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 171851458) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID171851458
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCc1ccc(N2C(N3CCCC3)=NC(N)=NC2Nc2ccc3c(c2)OCO3)cc1.Cl
InChIInChI=1S/C21H24N6O2.ClH/c1-14-4-7-16(8-5-14)27-20(23-15-6-9-17-18(12-15)29-13-28-17)24-19(22)25-21(27)26-10-2-3-11-26;/h4-9,12,20,23H,2-3,10-11,13H2,1H3,(H2,22,24);1H
InChIKeyCUKDPKSFDUNUCQ-UHFFFAOYSA-N
XLogP3.13
TPSA87.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 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) is 2-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride is Cc1ccc(N2C(N3CCCC3)=NC(N)=NC2Nc2ccc3c(c2)OCO3)cc1.Cl.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is CUKDPKSFDUNUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2.ClH/c1-14-4-7-16(8-5-14)27-20(23-15-6-9-17-18(12-15)29-13-28-17)24-19(22)25-21(27)26-10-2-3-11-26;/h4-9,12,20,23H,2-3,10-11,13H2,1H3,(H2,22,24);1H.
What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride?
2-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 428.92 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 171851458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).