2-N-(4-butylphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine;4-chloro-6-morpholin-4-yl-N-phenyl-1,3,5-triazin-2-amine

C36H42ClN11O2 — CID 45133451

IUPAC2-N-(4-butylphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine;4-chloro-6-morpholin-4-yl-N-phenyl-1,3,5-triazin-2-amine
SMILESCCCCc1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1.Clc1nc(Nc2ccccc2)nc(N2CCOCC2)n1
InChIInChI=1S/C23H28N6O.C13H14ClN5O/c1-2-3-7-18-10-12-20(13-11-18)25-22-26-21(24-19-8-5-4-6-9-19)27-23(28-22)29-14-16-30-17-15-29;14-11-16-12(15-10-4-2-1-3-5-10)18-13(17-11)19-6-8-20-9-7-19/h4-6,8-13H,2-3,7,14-17H2,1H3,(H2,24,25,26,27,28);1-5H,6-9H2,(H,15,16,17,18)
InChIKeyMQYJOPKJQOTTIR-UHFFFAOYSA-N
MW696.26 g/mol
LogP6.64
Rot. Bonds11

About 2-N-(4-butylphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine;4-chloro-6-morpholin-4-yl-N-phenyl-1,3,5-triazin-2-amine

2-N-(4-butylphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine;4-chloro-6-morpholin-4-yl-N-phenyl-1,3,5-triazin-2-amine (PubChem CID 45133451) has the molecular formula C36H42ClN11O2 and a molecular weight of 696.26 g/mol. Its IUPAC name is 2-N-(4-butylphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine;4-chloro-6-morpholin-4-yl-N-phenyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name2-N-(4-butylphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine;4-chloro-6-morpholin-4-yl-N-phenyl-1,3,5-triazin-2-amine
PubChem CID45133451
Molecular FormulaC36H42ClN11O2
Molecular Weight696.26 g/mol
Exact Mass695.32
IUPAC Name2-N-(4-butylphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine;4-chloro-6-morpholin-4-yl-N-phenyl-1,3,5-triazin-2-amine
SMILESCCCCc1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1.Clc1nc(Nc2ccccc2)nc(N2CCOCC2)n1
InChIInChI=1S/C23H28N6O.C13H14ClN5O/c1-2-3-7-18-10-12-20(13-11-18)25-22-26-21(24-19-8-5-4-6-9-19)27-23(28-22)29-14-16-30-17-15-29;14-11-16-12(15-10-4-2-1-3-5-10)18-13(17-11)19-6-8-20-9-7-19/h4-6,8-13H,2-3,7,14-17H2,1H3,(H2,24,25,26,27,28);1-5H,6-9H2,(H,15,16,17,18)
InChIKeyMQYJOPKJQOTTIR-UHFFFAOYSA-N
XLogP6.64
TPSA138.37 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.26
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-N-(4-butylphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine;4-chloro-6-morpholin-4-yl-N-phenyl-1,3,5-triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-butylphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine;4-chloro-6-morpholin-4-yl-N-phenyl-1,3,5-triazin-2-amine?
The IUPAC name of 2-N-(4-butylphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine;4-chloro-6-morpholin-4-yl-N-phenyl-1,3,5-triazin-2-amine (CID 45133451) is 2-N-(4-butylphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine;4-chloro-6-morpholin-4-yl-N-phenyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 2-N-(4-butylphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine;4-chloro-6-morpholin-4-yl-N-phenyl-1,3,5-triazin-2-amine?
The canonical SMILES for 2-N-(4-butylphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine;4-chloro-6-morpholin-4-yl-N-phenyl-1,3,5-triazin-2-amine is CCCCc1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1.Clc1nc(Nc2ccccc2)nc(N2CCOCC2)n1.
What is the InChIKey of 2-N-(4-butylphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine;4-chloro-6-morpholin-4-yl-N-phenyl-1,3,5-triazin-2-amine?
The InChIKey is MQYJOPKJQOTTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O.C13H14ClN5O/c1-2-3-7-18-10-12-20(13-11-18)25-22-26-21(24-19-8-5-4-6-9-19)27-23(28-22)29-14-16-30-17-15-29;14-11-16-12(15-10-4-2-1-3-5-10)18-13(17-11)19-6-8-20-9-7-19/h4-6,8-13H,2-3,7,14-17H2,1H3,(H2,24,25,26,27,28);1-5H,6-9H2,(H,15,16,17,18).
What are the key properties of 2-N-(4-butylphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine;4-chloro-6-morpholin-4-yl-N-phenyl-1,3,5-triazin-2-amine?
2-N-(4-butylphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine;4-chloro-6-morpholin-4-yl-N-phenyl-1,3,5-triazin-2-amine has a molecular weight of 696.26 g/mol, XLogP of 6.64, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-butylphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine;4-chloro-6-morpholin-4-yl-N-phenyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 45133451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).