methane;(7S)-4,7,8-trimethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one

C22H27F3N4O2 — CID 167573844

IUPACmethane;(7S)-4,7,8-trimethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one
SMILESC.Cc1nc(CC2CC(c3ccc(OC(F)(F)F)cc3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C21H23F3N4O2.CH4/c1-11-18-19(28(3)12(2)20(29)27-18)26-17(25-11)10-13-8-15(9-13)14-4-6-16(7-5-14)30-21(22,23)24;/h4-7,12-13,15H,8-10H2,1-3H3,(H,27,29);1H4/t12-,13?,15?;/m0./s1
InChIKeyGGMSUHHTAIHLGT-LPKHTBPSSA-N
MW436.48 g/mol
LogP4.83
Rot. Bonds4

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

methane;(7S)-4,7,8-trimethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 167573844) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is methane;(7S)-4,7,8-trimethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Namemethane;(7S)-4,7,8-trimethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID167573844
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Namemethane;(7S)-4,7,8-trimethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one
SMILESC.Cc1nc(CC2CC(c3ccc(OC(F)(F)F)cc3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C21H23F3N4O2.CH4/c1-11-18-19(28(3)12(2)20(29)27-18)26-17(25-11)10-13-8-15(9-13)14-4-6-16(7-5-14)30-21(22,23)24;/h4-7,12-13,15H,8-10H2,1-3H3,(H,27,29);1H4/t12-,13?,15?;/m0./s1
InChIKeyGGMSUHHTAIHLGT-LPKHTBPSSA-N
XLogP4.83
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one
CID 159619875
(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one
CID 158074135
(7S)-4,5,7,8-tetramethyl-2-[[3-[4-(trifluoromethoxy)phenyl]sulfanylcyclobutyl]methyl]-7H-pteridin-6-one
CID 160658297
(7R)-7-[(2S)-2-hydroxybutan-2-yl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one
CID 157437342
(4-fluorophenyl) N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]-N-methylcarbamate
CID 158013457
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane;sulfane
CID 160739955
(7S)-2-[2-[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]ethyl]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 158388554
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane
CID 159518583
(7S)-2-[[3-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;methane
CID 167602923
(7S)-2-[[3-[(5-fluoro-2-pyridinyl)amino]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 148501173
(7S)-2-[[3-(3,4-difluorophenoxy)cyclobutyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146194051
(7S)-2-[[1-(4-fluorophenyl)sulfonylazetidin-3-yl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 158963060

Frequently Asked Questions

What is the IUPAC name of methane;(7S)-4,7,8-trimethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of methane;(7S)-4,7,8-trimethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one (CID 167573844) is methane;(7S)-4,7,8-trimethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for methane;(7S)-4,7,8-trimethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for methane;(7S)-4,7,8-trimethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one is C.Cc1nc(CC2CC(c3ccc(OC(F)(F)F)cc3)C2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of methane;(7S)-4,7,8-trimethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is GGMSUHHTAIHLGT-LPKHTBPSSA-N. The full InChI is InChI=1S/C21H23F3N4O2.CH4/c1-11-18-19(28(3)12(2)20(29)27-18)26-17(25-11)10-13-8-15(9-13)14-4-6-16(7-5-14)30-21(22,23)24;/h4-7,12-13,15H,8-10H2,1-3H3,(H,27,29);1H4/t12-,13?,15?;/m0./s1.
What are the key properties of methane;(7S)-4,7,8-trimethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one?
methane;(7S)-4,7,8-trimethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 436.48 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(7S)-4,7,8-trimethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 167573844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).