4,8-dimethyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one

C20H19F3N6O — CID 159957691

IUPAC4,8-dimethyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one
SMILESCc1nc(CCc2cnn(Cc3cc(F)c(F)c(F)c3)c2)nc2c1NC(=O)CN2C
InChIInChI=1S/C20H19F3N6O/c1-11-19-20(28(2)10-17(30)27-19)26-16(25-11)4-3-12-7-24-29(8-12)9-13-5-14(21)18(23)15(22)6-13/h5-8H,3-4,9-10H2,1-2H3,(H,27,30)
InChIKeyOCXQLMUJLSKQPB-UHFFFAOYSA-N
MW416.41 g/mol
LogP2.62
Rot. Bonds5

About 4,8-dimethyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one

4,8-dimethyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one (PubChem CID 159957691) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is 4,8-dimethyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4,8-dimethyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one
PubChem CID159957691
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name4,8-dimethyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one
SMILESCc1nc(CCc2cnn(Cc3cc(F)c(F)c(F)c3)c2)nc2c1NC(=O)CN2C
InChIInChI=1S/C20H19F3N6O/c1-11-19-20(28(2)10-17(30)27-19)26-16(25-11)4-3-12-7-24-29(8-12)9-13-5-14(21)18(23)15(22)6-13/h5-8H,3-4,9-10H2,1-2H3,(H,27,30)
InChIKeyOCXQLMUJLSKQPB-UHFFFAOYSA-N
XLogP2.62
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4,8-dimethyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one (CID 159957691) is 4,8-dimethyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4,8-dimethyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4,8-dimethyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one is Cc1nc(CCc2cnn(Cc3cc(F)c(F)c(F)c3)c2)nc2c1NC(=O)CN2C.
What is the InChIKey of 4,8-dimethyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one?
The InChIKey is OCXQLMUJLSKQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O/c1-11-19-20(28(2)10-17(30)27-19)26-16(25-11)4-3-12-7-24-29(8-12)9-13-5-14(21)18(23)15(22)6-13/h5-8H,3-4,9-10H2,1-2H3,(H,27,30).
What are the key properties of 4,8-dimethyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one?
4,8-dimethyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one has a molecular weight of 416.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 159957691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).