2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

C19H23ClN8O — CID 44548233

IUPAC2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cn(C)cn2)nc(N2CCOCC2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN8O/c1-13(14-3-5-15(20)6-4-14)22-17-24-18(23-16-11-27(2)12-21-16)26-19(25-17)28-7-9-29-10-8-28/h3-6,11-13H,7-10H2,1-2H3,(H2,22,23,24,25,26)/t13-/m0/s1
InChIKeyWQNUQELVVZIYKK-ZDUSSCGKSA-N
MW414.90 g/mol
LogP3.01
Rot. Bonds6

About 2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (PubChem CID 44548233) has the molecular formula C19H23ClN8O and a molecular weight of 414.90 g/mol. Its IUPAC name is 2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
PubChem CID44548233
Molecular FormulaC19H23ClN8O
Molecular Weight414.90 g/mol
Exact Mass414.17
IUPAC Name2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cn(C)cn2)nc(N2CCOCC2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN8O/c1-13(14-3-5-15(20)6-4-14)22-17-24-18(23-16-11-27(2)12-21-16)26-19(25-17)28-7-9-29-10-8-28/h3-6,11-13H,7-10H2,1-2H3,(H2,22,23,24,25,26)/t13-/m0/s1
InChIKeyWQNUQELVVZIYKK-ZDUSSCGKSA-N
XLogP3.01
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-N-[1-(4-fluorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 67017276
6-chloro-2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
CID 86656030
4,6-dimorpholin-4-yl-N-(4-propan-2-ylphenyl)-1,3,5-triazin-2-amine;hydrochloride
CID 18580222
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-4-N-[1-(2-phenylethyl)imidazol-4-yl]-1,3,5-triazine-2,4-diamine
CID 67300214
N-(5-chloro-2-methylphenyl)-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine;hydrochloride
CID 45136694
2-N-(4-chlorophenyl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 42477743
4-chloro-6-morpholin-4-yl-N-propan-2-yl-1,3,5-triazin-2-amine
CID 759895
2-N-(4-chlorophenyl)-4-N-(4-ethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 7192046
5-fluoro-2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
CID 75162298
2-N-(3-chloro-4-methylphenyl)-4-N-(4-chlorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 18580181
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
CID 67300476
2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
CID 67017235

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (CID 44548233) is 2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is C[C@H](Nc1nc(Nc2cn(C)cn2)nc(N2CCOCC2)n1)c1ccc(Cl)cc1.
What is the InChIKey of 2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is WQNUQELVVZIYKK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23ClN8O/c1-13(14-3-5-15(20)6-4-14)22-17-24-18(23-16-11-27(2)12-21-16)26-19(25-17)28-7-9-29-10-8-28/h3-6,11-13H,7-10H2,1-2H3,(H2,22,23,24,25,26)/t13-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 414.90 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 44548233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).