4,8-dimethyl-7-propan-2-yl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one

C19H23F3N6O2 — CID 146202521

IUPAC4,8-dimethyl-7-propan-2-yl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2ccc(OCC(F)(F)F)nc2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C19H23F3N6O2/c1-10(2)15-17(29)26-14-11(3)25-18(27-16(14)28(15)4)24-8-12-5-6-13(23-7-12)30-9-19(20,21)22/h5-7,10,15H,8-9H2,1-4H3,(H,26,29)(H,24,25,27)
InChIKeyHIPKGJMYGJXQLZ-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.15
Rot. Bonds6

About 4,8-dimethyl-7-propan-2-yl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one

4,8-dimethyl-7-propan-2-yl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one (PubChem CID 146202521) has the molecular formula C19H23F3N6O2 and a molecular weight of 424.43 g/mol. Its IUPAC name is 4,8-dimethyl-7-propan-2-yl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4,8-dimethyl-7-propan-2-yl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one
PubChem CID146202521
Molecular FormulaC19H23F3N6O2
Molecular Weight424.43 g/mol
Exact Mass424.18
IUPAC Name4,8-dimethyl-7-propan-2-yl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2ccc(OCC(F)(F)F)nc2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C19H23F3N6O2/c1-10(2)15-17(29)26-14-11(3)25-18(27-16(14)28(15)4)24-8-12-5-6-13(23-7-12)30-9-19(20,21)22/h5-7,10,15H,8-9H2,1-4H3,(H,26,29)(H,24,25,27)
InChIKeyHIPKGJMYGJXQLZ-UHFFFAOYSA-N
XLogP3.15
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-7-propan-2-yl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one?
The IUPAC name of 4,8-dimethyl-7-propan-2-yl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one (CID 146202521) is 4,8-dimethyl-7-propan-2-yl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4,8-dimethyl-7-propan-2-yl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4,8-dimethyl-7-propan-2-yl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one is Cc1nc(NCc2ccc(OCC(F)(F)F)nc2)nc2c1NC(=O)C(C(C)C)N2C.
What is the InChIKey of 4,8-dimethyl-7-propan-2-yl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one?
The InChIKey is HIPKGJMYGJXQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O2/c1-10(2)15-17(29)26-14-11(3)25-18(27-16(14)28(15)4)24-8-12-5-6-13(23-7-12)30-9-19(20,21)22/h5-7,10,15H,8-9H2,1-4H3,(H,26,29)(H,24,25,27).
What are the key properties of 4,8-dimethyl-7-propan-2-yl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one?
4,8-dimethyl-7-propan-2-yl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one has a molecular weight of 424.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-7-propan-2-yl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146202521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).