2-N,4-N-bis[2-(4-chlorophenyl)ethyl]-6-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3,5-triazine-2,4,6-triamine

C26H33Cl2N7 — CID 56647701

IUPAC2-N,4-N-bis[2-(4-chlorophenyl)ethyl]-6-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3,5-triazine-2,4,6-triamine
SMILESCN1CCCC1CCNc1nc(NCCc2ccc(Cl)cc2)nc(NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C26H33Cl2N7/c1-35-18-2-3-23(35)14-17-31-26-33-24(29-15-12-19-4-8-21(27)9-5-19)32-25(34-26)30-16-13-20-6-10-22(28)11-7-20/h4-11,23H,2-3,12-18H2,1H3,(H3,29,30,31,32,33,34)
InChIKeyUGQYADUSXPVDCW-UHFFFAOYSA-N
MW514.51 g/mol
LogP5.38
Rot. Bonds12

About 2-N,4-N-bis[2-(4-chlorophenyl)ethyl]-6-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3,5-triazine-2,4,6-triamine

2-N,4-N-bis[2-(4-chlorophenyl)ethyl]-6-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 56647701) has the molecular formula C26H33Cl2N7 and a molecular weight of 514.51 g/mol. Its IUPAC name is 2-N,4-N-bis[2-(4-chlorophenyl)ethyl]-6-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N-bis[2-(4-chlorophenyl)ethyl]-6-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID56647701
Molecular FormulaC26H33Cl2N7
Molecular Weight514.51 g/mol
Exact Mass513.22
IUPAC Name2-N,4-N-bis[2-(4-chlorophenyl)ethyl]-6-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3,5-triazine-2,4,6-triamine
SMILESCN1CCCC1CCNc1nc(NCCc2ccc(Cl)cc2)nc(NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C26H33Cl2N7/c1-35-18-2-3-23(35)14-17-31-26-33-24(29-15-12-19-4-8-21(27)9-5-19)32-25(34-26)30-16-13-20-6-10-22(28)11-7-20/h4-11,23H,2-3,12-18H2,1H3,(H3,29,30,31,32,33,34)
InChIKeyUGQYADUSXPVDCW-UHFFFAOYSA-N
XLogP5.38
TPSA78.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[2-(4-chlorophenyl)ethyl]-6-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N-bis[2-(4-chlorophenyl)ethyl]-6-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3,5-triazine-2,4,6-triamine (CID 56647701) is 2-N,4-N-bis[2-(4-chlorophenyl)ethyl]-6-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N-bis[2-(4-chlorophenyl)ethyl]-6-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N-bis[2-(4-chlorophenyl)ethyl]-6-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3,5-triazine-2,4,6-triamine is CN1CCCC1CCNc1nc(NCCc2ccc(Cl)cc2)nc(NCCc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-N,4-N-bis[2-(4-chlorophenyl)ethyl]-6-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is UGQYADUSXPVDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N7/c1-35-18-2-3-23(35)14-17-31-26-33-24(29-15-12-19-4-8-21(27)9-5-19)32-25(34-26)30-16-13-20-6-10-22(28)11-7-20/h4-11,23H,2-3,12-18H2,1H3,(H3,29,30,31,32,33,34).
What are the key properties of 2-N,4-N-bis[2-(4-chlorophenyl)ethyl]-6-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3,5-triazine-2,4,6-triamine?
2-N,4-N-bis[2-(4-chlorophenyl)ethyl]-6-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 514.51 g/mol, XLogP of 5.38, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[2-(4-chlorophenyl)ethyl]-6-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 56647701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).