2-N-(3-chlorophenyl)-1-(4-ethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine

C21H25ClN6O — CID 171851200

IUPAC2-N-(3-chlorophenyl)-1-(4-ethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
SMILESCCc1ccc(N2C(N3CCOCC3)=NC(N)=NC2Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H25ClN6O/c1-2-15-6-8-18(9-7-15)28-20(24-17-5-3-4-16(22)14-17)25-19(23)26-21(28)27-10-12-29-13-11-27/h3-9,14,20,24H,2,10-13H2,1H3,(H2,23,25)
InChIKeyBHZAPCBHAWDOPH-UHFFFAOYSA-N
MW412.93 g/mol
LogP3.12
Rot. Bonds4

About 2-N-(3-chlorophenyl)-1-(4-ethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine

2-N-(3-chlorophenyl)-1-(4-ethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine (PubChem CID 171851200) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is 2-N-(3-chlorophenyl)-1-(4-ethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chlorophenyl)-1-(4-ethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
PubChem CID171851200
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC Name2-N-(3-chlorophenyl)-1-(4-ethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
SMILESCCc1ccc(N2C(N3CCOCC3)=NC(N)=NC2Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H25ClN6O/c1-2-15-6-8-18(9-7-15)28-20(24-17-5-3-4-16(22)14-17)25-19(23)26-21(28)27-10-12-29-13-11-27/h3-9,14,20,24H,2,10-13H2,1H3,(H2,23,25)
InChIKeyBHZAPCBHAWDOPH-UHFFFAOYSA-N
XLogP3.12
TPSA78.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-(4-ethylphenyl)-1-(4-methylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
CID 171851412
2-N-(3-fluorophenyl)-1-(4-fluorophenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
CID 171851288
2-N-(4-chlorophenyl)-1-(4-methylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
CID 171851202
2-N,1-bis(3-methylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
CID 171851474
2-N-(4-chlorophenyl)-1-(4-methylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
CID 171851201
2-N-(3-chloro-4-methoxyphenyl)-6-morpholin-4-yl-1-phenyl-2H-1,3,5-triazine-2,4-diamine
CID 171851398
2-N-(3-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
CID 171851086
2-N-(4-ethylphenyl)-1-(3-fluorophenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine
CID 171851204
2-N-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
CID 171851420
2-N-(3-chloro-4-fluorophenyl)-1-(3,5-dimethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
CID 171851446
2-N-(3-chloro-4-methylphenyl)-1-(3-methoxyphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
CID 171851498
2-N-(5-chloro-2-methylphenyl)-1-(4-methoxyphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
CID 171851338

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chlorophenyl)-1-(4-ethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3-chlorophenyl)-1-(4-ethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine (CID 171851200) is 2-N-(3-chlorophenyl)-1-(4-ethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chlorophenyl)-1-(4-ethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3-chlorophenyl)-1-(4-ethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine is CCc1ccc(N2C(N3CCOCC3)=NC(N)=NC2Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-N-(3-chlorophenyl)-1-(4-ethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine?
The InChIKey is BHZAPCBHAWDOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O/c1-2-15-6-8-18(9-7-15)28-20(24-17-5-3-4-16(22)14-17)25-19(23)26-21(28)27-10-12-29-13-11-27/h3-9,14,20,24H,2,10-13H2,1H3,(H2,23,25).
What are the key properties of 2-N-(3-chlorophenyl)-1-(4-ethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine?
2-N-(3-chlorophenyl)-1-(4-ethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine has a molecular weight of 412.93 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chlorophenyl)-1-(4-ethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 171851200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).