(7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one

C20H23F3N6O2 — CID 159406204

IUPAC(7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one
SMILESCC[C@H]1C(=O)Nc2c(C)nc(CC3CC(Oc4cnc(C(F)(F)F)nc4)C3)nc2N1C
InChIInChI=1S/C20H23F3N6O2/c1-4-14-18(30)28-16-10(2)26-15(27-17(16)29(14)3)7-11-5-12(6-11)31-13-8-24-19(25-9-13)20(21,22)23/h8-9,11-12,14H,4-7H2,1-3H3,(H,28,30)/t11?,12?,14-/m0/s1
InChIKeyLNZFUNLXQFMBLJ-YIZWMMSDSA-N
MW436.44 g/mol
LogP3.16
Rot. Bonds5

About (7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one

(7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 159406204) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is (7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID159406204
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Name(7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one
SMILESCC[C@H]1C(=O)Nc2c(C)nc(CC3CC(Oc4cnc(C(F)(F)F)nc4)C3)nc2N1C
InChIInChI=1S/C20H23F3N6O2/c1-4-14-18(30)28-16-10(2)26-15(27-17(16)29(14)3)7-11-5-12(6-11)31-13-8-24-19(25-9-13)20(21,22)23/h8-9,11-12,14H,4-7H2,1-3H3,(H,28,30)/t11?,12?,14-/m0/s1
InChIKeyLNZFUNLXQFMBLJ-YIZWMMSDSA-N
XLogP3.16
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one (CID 159406204) is (7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one is CC[C@H]1C(=O)Nc2c(C)nc(CC3CC(Oc4cnc(C(F)(F)F)nc4)C3)nc2N1C.
What is the InChIKey of (7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is LNZFUNLXQFMBLJ-YIZWMMSDSA-N. The full InChI is InChI=1S/C20H23F3N6O2/c1-4-14-18(30)28-16-10(2)26-15(27-17(16)29(14)3)7-11-5-12(6-11)31-13-8-24-19(25-9-13)20(21,22)23/h8-9,11-12,14H,4-7H2,1-3H3,(H,28,30)/t11?,12?,14-/m0/s1.
What are the key properties of (7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one?
(7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 436.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 159406204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).