(7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one

C20H21F3N4O2 — CID 159619875

IUPAC(7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one
SMILESCc1nc(CC2CC(Oc3ccc(F)c(F)c3F)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C20H21F3N4O2/c1-9-18-19(27(3)10(2)20(28)26-18)25-15(24-9)8-11-6-12(7-11)29-14-5-4-13(21)16(22)17(14)23/h4-5,10-12H,6-8H2,1-3H3,(H,26,28)/t10-,11?,12?/m0/s1
InChIKeyMNTJDQDTWIWUHZ-UNXYVOJBSA-N
MW406.41 g/mol
LogP3.38
Rot. Bonds4

About (7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one

(7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 159619875) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is (7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID159619875
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name(7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one
SMILESCc1nc(CC2CC(Oc3ccc(F)c(F)c3F)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C20H21F3N4O2/c1-9-18-19(27(3)10(2)20(28)26-18)25-15(24-9)8-11-6-12(7-11)29-14-5-4-13(21)16(22)17(14)23/h4-5,10-12H,6-8H2,1-3H3,(H,26,28)/t10-,11?,12?/m0/s1
InChIKeyMNTJDQDTWIWUHZ-UNXYVOJBSA-N
XLogP3.38
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one (CID 159619875) is (7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one is Cc1nc(CC2CC(Oc3ccc(F)c(F)c3F)C2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is MNTJDQDTWIWUHZ-UNXYVOJBSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-9-18-19(27(3)10(2)20(28)26-18)25-15(24-9)8-11-6-12(7-11)29-14-5-4-13(21)16(22)17(14)23/h4-5,10-12H,6-8H2,1-3H3,(H,26,28)/t10-,11?,12?/m0/s1.
What are the key properties of (7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one?
(7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 406.41 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 159619875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).