4-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one

C21H26F3N7O — CID 74767801

IUPAC4-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one
SMILESCN(C)CC(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc3c2NC(=O)CN3)CC1
InChIInChI=1S/C21H26F3N7O/c1-29(2)12-16(14-3-5-15(6-4-14)21(22,23)24)30-7-9-31(10-8-30)20-18-19(26-13-27-20)25-11-17(32)28-18/h3-6,13,16H,7-12H2,1-2H3,(H,28,32)(H,25,26,27)
InChIKeyLCYFZKPOQLPRKG-UHFFFAOYSA-N
MW449.48 g/mol
LogP2.28
Rot. Bonds5

About 4-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one

4-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one (PubChem CID 74767801) has the molecular formula C21H26F3N7O and a molecular weight of 449.48 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one
PubChem CID74767801
Molecular FormulaC21H26F3N7O
Molecular Weight449.48 g/mol
Exact Mass449.22
IUPAC Name4-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one
SMILESCN(C)CC(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc3c2NC(=O)CN3)CC1
InChIInChI=1S/C21H26F3N7O/c1-29(2)12-16(14-3-5-15(6-4-14)21(22,23)24)30-7-9-31(10-8-30)20-18-19(26-13-27-20)25-11-17(32)28-18/h3-6,13,16H,7-12H2,1-2H3,(H,28,32)(H,25,26,27)
InChIKeyLCYFZKPOQLPRKG-UHFFFAOYSA-N
XLogP2.28
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one?
The IUPAC name of 4-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one (CID 74767801) is 4-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one.
What is the SMILES notation for 4-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one?
The canonical SMILES for 4-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one is CN(C)CC(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc3c2NC(=O)CN3)CC1.
What is the InChIKey of 4-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one?
The InChIKey is LCYFZKPOQLPRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N7O/c1-29(2)12-16(14-3-5-15(6-4-14)21(22,23)24)30-7-9-31(10-8-30)20-18-19(26-13-27-20)25-11-17(32)28-18/h3-6,13,16H,7-12H2,1-2H3,(H,28,32)(H,25,26,27).
What are the key properties of 4-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one?
4-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one has a molecular weight of 449.48 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pteridin-6-one is sourced from PubChem (CID 74767801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).