5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one

C18H25ClF3N7O3 — CID 154826176

IUPAC5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(NCCOCCC(=O)N2CCN(c3ncc(Cl)cn3)CC2)C1C(F)(F)F
InChIInChI=1S/C18H25ClF3N7O3/c19-12-9-24-17(25-10-12)29-5-3-28(4-6-29)14(30)1-7-32-8-2-23-13-11-26-27-16(31)15(13)18(20,21)22/h9-10,13,15,23,26H,1-8,11H2,(H,27,31)
InChIKeyBJTGRDHULOZJBI-UHFFFAOYSA-N
MW479.89 g/mol
LogP-0.04
Rot. Bonds8

About 5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one

5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154826176) has the molecular formula C18H25ClF3N7O3 and a molecular weight of 479.89 g/mol. Its IUPAC name is 5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154826176
Molecular FormulaC18H25ClF3N7O3
Molecular Weight479.89 g/mol
Exact Mass479.17
IUPAC Name5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(NCCOCCC(=O)N2CCN(c3ncc(Cl)cn3)CC2)C1C(F)(F)F
InChIInChI=1S/C18H25ClF3N7O3/c19-12-9-24-17(25-10-12)29-5-3-28(4-6-29)14(30)1-7-32-8-2-23-13-11-26-27-16(31)15(13)18(20,21)22/h9-10,13,15,23,26H,1-8,11H2,(H,27,31)
InChIKeyBJTGRDHULOZJBI-UHFFFAOYSA-N
XLogP-0.04
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

US10550105, Example 37
CID 154825706
US10550105, Example 147A
CID 154825826
US10550105, Example 456
CID 154826129
US10550105, Example 457
CID 154826130
US10550105, Example 461
CID 154826134
US10550105, Example 482
CID 154826155
US10550105, Example 505
CID 154826178
US10550105, Example 508
CID 154826180
US10550105, Example 520
CID 154826196
US10550105, Example 533
CID 154826213
US10550105, Example 534
CID 154826214
US10550105, Example 543A
CID 154826228

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one (CID 154826176) is 5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(NCCOCCC(=O)N2CCN(c3ncc(Cl)cn3)CC2)C1C(F)(F)F.
What is the InChIKey of 5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is BJTGRDHULOZJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClF3N7O3/c19-12-9-24-17(25-10-12)29-5-3-28(4-6-29)14(30)1-7-32-8-2-23-13-11-26-27-16(31)15(13)18(20,21)22/h9-10,13,15,23,26H,1-8,11H2,(H,27,31).
What are the key properties of 5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one?
5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 479.89 g/mol, XLogP of -0.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154826176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).