2-cyclobutylsulfanyl-3-phenyl-6-[2-[5-[4-(trifluoromethyl)phenoxy]pentylamino]acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C31H35F3N4O3S — CID 78322970

IUPAC2-cyclobutylsulfanyl-3-phenyl-6-[2-[5-[4-(trifluoromethyl)phenoxy]pentylamino]acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESO=C(CNCCCCCOc1ccc(C(F)(F)F)cc1)N1CCc2nc(SC3CCC3)n(-c3ccccc3)c(=O)c2C1
InChIInChI=1S/C31H35F3N4O3S/c32-31(33,34)22-12-14-24(15-13-22)41-19-6-2-5-17-35-20-28(39)37-18-16-27-26(21-37)29(40)38(23-8-3-1-4-9-23)30(36-27)42-25-10-7-11-25/h1,3-4,8-9,12-15,25,35H,2,5-7,10-11,16-21H2
InChIKeyJCXDGJVFZNYSJE-UHFFFAOYSA-N
MW600.71 g/mol
LogP5.62
Rot. Bonds12

About 2-cyclobutylsulfanyl-3-phenyl-6-[2-[5-[4-(trifluoromethyl)phenoxy]pentylamino]acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

2-cyclobutylsulfanyl-3-phenyl-6-[2-[5-[4-(trifluoromethyl)phenoxy]pentylamino]acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 78322970) has the molecular formula C31H35F3N4O3S and a molecular weight of 600.71 g/mol. Its IUPAC name is 2-cyclobutylsulfanyl-3-phenyl-6-[2-[5-[4-(trifluoromethyl)phenoxy]pentylamino]acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-cyclobutylsulfanyl-3-phenyl-6-[2-[5-[4-(trifluoromethyl)phenoxy]pentylamino]acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID78322970
Molecular FormulaC31H35F3N4O3S
Molecular Weight600.71 g/mol
Exact Mass600.24
IUPAC Name2-cyclobutylsulfanyl-3-phenyl-6-[2-[5-[4-(trifluoromethyl)phenoxy]pentylamino]acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESO=C(CNCCCCCOc1ccc(C(F)(F)F)cc1)N1CCc2nc(SC3CCC3)n(-c3ccccc3)c(=O)c2C1
InChIInChI=1S/C31H35F3N4O3S/c32-31(33,34)22-12-14-24(15-13-22)41-19-6-2-5-17-35-20-28(39)37-18-16-27-26(21-37)29(40)38(23-8-3-1-4-9-23)30(36-27)42-25-10-7-11-25/h1,3-4,8-9,12-15,25,35H,2,5-7,10-11,16-21H2
InChIKeyJCXDGJVFZNYSJE-UHFFFAOYSA-N
XLogP5.62
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylsulfanyl-3-phenyl-6-[2-[5-[4-(trifluoromethyl)phenoxy]pentylamino]acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-cyclobutylsulfanyl-3-phenyl-6-[2-[5-[4-(trifluoromethyl)phenoxy]pentylamino]acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 78322970) is 2-cyclobutylsulfanyl-3-phenyl-6-[2-[5-[4-(trifluoromethyl)phenoxy]pentylamino]acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-cyclobutylsulfanyl-3-phenyl-6-[2-[5-[4-(trifluoromethyl)phenoxy]pentylamino]acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-cyclobutylsulfanyl-3-phenyl-6-[2-[5-[4-(trifluoromethyl)phenoxy]pentylamino]acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is O=C(CNCCCCCOc1ccc(C(F)(F)F)cc1)N1CCc2nc(SC3CCC3)n(-c3ccccc3)c(=O)c2C1.
What is the InChIKey of 2-cyclobutylsulfanyl-3-phenyl-6-[2-[5-[4-(trifluoromethyl)phenoxy]pentylamino]acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JCXDGJVFZNYSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O3S/c32-31(33,34)22-12-14-24(15-13-22)41-19-6-2-5-17-35-20-28(39)37-18-16-27-26(21-37)29(40)38(23-8-3-1-4-9-23)30(36-27)42-25-10-7-11-25/h1,3-4,8-9,12-15,25,35H,2,5-7,10-11,16-21H2.
What are the key properties of 2-cyclobutylsulfanyl-3-phenyl-6-[2-[5-[4-(trifluoromethyl)phenoxy]pentylamino]acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
2-cyclobutylsulfanyl-3-phenyl-6-[2-[5-[4-(trifluoromethyl)phenoxy]pentylamino]acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 600.71 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylsulfanyl-3-phenyl-6-[2-[5-[4-(trifluoromethyl)phenoxy]pentylamino]acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 78322970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).