6-chloro-2-N-(4-methylphenyl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine

C16H21ClN6O — CID 684471

IUPAC6-chloro-2-N-(4-methylphenyl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(Cl)nc(NCCN3CCOCC3)n2)cc1
InChIInChI=1S/C16H21ClN6O/c1-12-2-4-13(5-3-12)19-16-21-14(17)20-15(22-16)18-6-7-23-8-10-24-11-9-23/h2-5H,6-11H2,1H3,(H2,18,19,20,21,22)
InChIKeyDTKMQEHWRXYCDS-UHFFFAOYSA-N
MW348.84 g/mol
LogP2.32
Rot. Bonds6

About 6-chloro-2-N-(4-methylphenyl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine

6-chloro-2-N-(4-methylphenyl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 684471) has the molecular formula C16H21ClN6O and a molecular weight of 348.84 g/mol. Its IUPAC name is 6-chloro-2-N-(4-methylphenyl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-(4-methylphenyl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine
PubChem CID684471
Molecular FormulaC16H21ClN6O
Molecular Weight348.84 g/mol
Exact Mass348.15
IUPAC Name6-chloro-2-N-(4-methylphenyl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(Cl)nc(NCCN3CCOCC3)n2)cc1
InChIInChI=1S/C16H21ClN6O/c1-12-2-4-13(5-3-12)19-16-21-14(17)20-15(22-16)18-6-7-23-8-10-24-11-9-23/h2-5H,6-11H2,1H3,(H2,18,19,20,21,22)
InChIKeyDTKMQEHWRXYCDS-UHFFFAOYSA-N
XLogP2.32
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-(4-methylphenyl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-(4-methylphenyl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine (CID 684471) is 6-chloro-2-N-(4-methylphenyl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-(4-methylphenyl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-(4-methylphenyl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(Cl)nc(NCCN3CCOCC3)n2)cc1.
What is the InChIKey of 6-chloro-2-N-(4-methylphenyl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is DTKMQEHWRXYCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6O/c1-12-2-4-13(5-3-12)19-16-21-14(17)20-15(22-16)18-6-7-23-8-10-24-11-9-23/h2-5H,6-11H2,1H3,(H2,18,19,20,21,22).
What are the key properties of 6-chloro-2-N-(4-methylphenyl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine?
6-chloro-2-N-(4-methylphenyl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 348.84 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-(4-methylphenyl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 684471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).