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

C20H29ClN6O — CID 171851345

IUPAC2-N-(3-chloro-4-methylphenyl)-1-cyclohexyl-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(NC2N=C(N)N=C(N3CCOCC3)N2C2CCCCC2)cc1Cl
InChIInChI=1S/C20H29ClN6O/c1-14-7-8-15(13-17(14)21)23-19-24-18(22)25-20(26-9-11-28-12-10-26)27(19)16-5-3-2-4-6-16/h7-8,13,16,19,23H,2-6,9-12H2,1H3,(H2,22,24)
InChIKeyXEJCAPIQMMHQNZ-UHFFFAOYSA-N
MW404.95 g/mol
LogP3.00
Rot. Bonds3

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

2-N-(3-chloro-4-methylphenyl)-1-cyclohexyl-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine (PubChem CID 171851345) has the molecular formula C20H29ClN6O and a molecular weight of 404.95 g/mol. Its IUPAC name is 2-N-(3-chloro-4-methylphenyl)-1-cyclohexyl-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-methylphenyl)-1-cyclohexyl-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
PubChem CID171851345
Molecular FormulaC20H29ClN6O
Molecular Weight404.95 g/mol
Exact Mass404.21
IUPAC Name2-N-(3-chloro-4-methylphenyl)-1-cyclohexyl-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(NC2N=C(N)N=C(N3CCOCC3)N2C2CCCCC2)cc1Cl
InChIInChI=1S/C20H29ClN6O/c1-14-7-8-15(13-17(14)21)23-19-24-18(22)25-20(26-9-11-28-12-10-26)27(19)16-5-3-2-4-6-16/h7-8,13,16,19,23H,2-6,9-12H2,1H3,(H2,22,24)
InChIKeyXEJCAPIQMMHQNZ-UHFFFAOYSA-N
XLogP3.00
TPSA78.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.95
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-methylphenyl)-1-cyclohexyl-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-methylphenyl)-1-cyclohexyl-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine (CID 171851345) is 2-N-(3-chloro-4-methylphenyl)-1-cyclohexyl-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-methylphenyl)-1-cyclohexyl-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-methylphenyl)-1-cyclohexyl-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine is Cc1ccc(NC2N=C(N)N=C(N3CCOCC3)N2C2CCCCC2)cc1Cl.
What is the InChIKey of 2-N-(3-chloro-4-methylphenyl)-1-cyclohexyl-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine?
The InChIKey is XEJCAPIQMMHQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN6O/c1-14-7-8-15(13-17(14)21)23-19-24-18(22)25-20(26-9-11-28-12-10-26)27(19)16-5-3-2-4-6-16/h7-8,13,16,19,23H,2-6,9-12H2,1H3,(H2,22,24).
What are the key properties of 2-N-(3-chloro-4-methylphenyl)-1-cyclohexyl-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine?
2-N-(3-chloro-4-methylphenyl)-1-cyclohexyl-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine has a molecular weight of 404.95 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-methylphenyl)-1-cyclohexyl-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 171851345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).