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

C21H24ClFN6O — CID 171851086

IUPAC2-N-(3-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(N2C(N3CCOCC3)=NC(N)=NC2Nc2ccc(F)c(Cl)c2)cc1C
InChIInChI=1S/C21H24ClFN6O/c1-13-3-5-16(11-14(13)2)29-20(25-15-4-6-18(23)17(22)12-15)26-19(24)27-21(29)28-7-9-30-10-8-28/h3-6,11-12,20,25H,7-10H2,1-2H3,(H2,24,26)
InChIKeyKHJUWRLOKCAROR-UHFFFAOYSA-N
MW430.92 g/mol
LogP3.31
Rot. Bonds3

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

2-N-(3-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine (PubChem CID 171851086) has the molecular formula C21H24ClFN6O and a molecular weight of 430.92 g/mol. Its IUPAC name is 2-N-(3-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
PubChem CID171851086
Molecular FormulaC21H24ClFN6O
Molecular Weight430.92 g/mol
Exact Mass430.17
IUPAC Name2-N-(3-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(N2C(N3CCOCC3)=NC(N)=NC2Nc2ccc(F)c(Cl)c2)cc1C
InChIInChI=1S/C21H24ClFN6O/c1-13-3-5-16(11-14(13)2)29-20(25-15-4-6-18(23)17(22)12-15)26-19(24)27-21(29)28-7-9-30-10-8-28/h3-6,11-12,20,25H,7-10H2,1-2H3,(H2,24,26)
InChIKeyKHJUWRLOKCAROR-UHFFFAOYSA-N
XLogP3.31
TPSA78.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
CID 171851420
2-N-(3,4-dimethylphenyl)-6-morpholin-4-yl-1-[4-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-2,4-diamine
CID 171851480
2-N-(3-chloro-2-methylphenyl)-1-(3,4-dimethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
CID 171851275
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-(4-chlorophenyl)-1-(4-methylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
CID 171851202
2-N,1-bis(3,4-dimethylphenyl)-6-pyrrolidin-1-yl-2H-1,3,5-triazine-2,4-diamine
CID 171851173
2-N-(4-chlorophenyl)-1-(4-methylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
CID 171851201
2-N-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
CID 171851207
2-N-(3-chloro-4-methoxyphenyl)-6-morpholin-4-yl-1-phenyl-2H-1,3,5-triazine-2,4-diamine
CID 171851398
2-N-(5-chloro-2-methylphenyl)-1-(4-methoxyphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine
CID 171851338
2-N,1-bis(3-methylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine;hydrochloride
CID 171851474

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine (CID 171851086) is 2-N-(3-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine is Cc1ccc(N2C(N3CCOCC3)=NC(N)=NC2Nc2ccc(F)c(Cl)c2)cc1C.
What is the InChIKey of 2-N-(3-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine?
The InChIKey is KHJUWRLOKCAROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN6O/c1-13-3-5-16(11-14(13)2)29-20(25-15-4-6-18(23)17(22)12-15)26-19(24)27-21(29)28-7-9-30-10-8-28/h3-6,11-12,20,25H,7-10H2,1-2H3,(H2,24,26).
What are the key properties of 2-N-(3-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine?
2-N-(3-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine has a molecular weight of 430.92 g/mol, XLogP of 3.31, 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-fluorophenyl)-1-(3,4-dimethylphenyl)-6-morpholin-4-yl-2H-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 171851086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).