1-[3-[[4-(4-butylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone

C25H30N6O2 — CID 18580141

IUPAC1-[3-[[4-(4-butylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCCCCc1ccc(Nc2nc(Nc3cccc(C(C)=O)c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C25H30N6O2/c1-3-4-6-19-9-11-21(12-10-19)26-23-28-24(27-22-8-5-7-20(17-22)18(2)32)30-25(29-23)31-13-15-33-16-14-31/h5,7-12,17H,3-4,6,13-16H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyMMVPKNKESJZIGO-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.74
Rot. Bonds9

About 1-[3-[[4-(4-butylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone

1-[3-[[4-(4-butylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone (PubChem CID 18580141) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 1-[3-[[4-(4-butylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(4-butylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone
PubChem CID18580141
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name1-[3-[[4-(4-butylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCCCCc1ccc(Nc2nc(Nc3cccc(C(C)=O)c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C25H30N6O2/c1-3-4-6-19-9-11-21(12-10-19)26-23-28-24(27-22-8-5-7-20(17-22)18(2)32)30-25(29-23)31-13-15-33-16-14-31/h5,7-12,17H,3-4,6,13-16H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyMMVPKNKESJZIGO-UHFFFAOYSA-N
XLogP4.74
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(4-butylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[4-(4-butylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone (CID 18580141) is 1-[3-[[4-(4-butylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-(4-butylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[4-(4-butylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone is CCCCc1ccc(Nc2nc(Nc3cccc(C(C)=O)c3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-[3-[[4-(4-butylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The InChIKey is MMVPKNKESJZIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-3-4-6-19-9-11-21(12-10-19)26-23-28-24(27-22-8-5-7-20(17-22)18(2)32)30-25(29-23)31-13-15-33-16-14-31/h5,7-12,17H,3-4,6,13-16H2,1-2H3,(H2,26,27,28,29,30).
What are the key properties of 1-[3-[[4-(4-butylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
1-[3-[[4-(4-butylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone has a molecular weight of 446.56 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(4-butylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 18580141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).