5-[4-[4-(4-chlorobut-1-en-2-yl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one

C23H26ClN5O2 — CID 177138258

IUPAC5-[4-[4-(4-chlorobut-1-en-2-yl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one
SMILESC=C(CCCl)c1nc(C2CCOC(c3ccc(=O)n(C)c3)C2)nc2nc(C)c(C)nc12
InChIInChI=1S/C23H26ClN5O2/c1-13(7-9-24)20-21-23(26-15(3)14(2)25-21)28-22(27-20)16-8-10-31-18(11-16)17-5-6-19(30)29(4)12-17/h5-6,12,16,18H,1,7-11H2,2-4H3
InChIKeyNKEHEHWEGGLSEH-UHFFFAOYSA-N
MW439.95 g/mol
LogP4.01
Rot. Bonds5

About 5-[4-[4-(4-chlorobut-1-en-2-yl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one

5-[4-[4-(4-chlorobut-1-en-2-yl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one (PubChem CID 177138258) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 5-[4-[4-(4-chlorobut-1-en-2-yl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[4-(4-chlorobut-1-en-2-yl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one
PubChem CID177138258
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC Name5-[4-[4-(4-chlorobut-1-en-2-yl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one
SMILESC=C(CCCl)c1nc(C2CCOC(c3ccc(=O)n(C)c3)C2)nc2nc(C)c(C)nc12
InChIInChI=1S/C23H26ClN5O2/c1-13(7-9-24)20-21-23(26-15(3)14(2)25-21)28-22(27-20)16-8-10-31-18(11-16)17-5-6-19(30)29(4)12-17/h5-6,12,16,18H,1,7-11H2,2-4H3
InChIKeyNKEHEHWEGGLSEH-UHFFFAOYSA-N
XLogP4.01
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(2R,4S)-4-[4-(4-fluorocyclohexyl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one
CID 177138004
5-[4-[6,7-dimethyl-4-(5,5,5-trifluoropent-1-en-2-yl)pteridin-2-yl]oxan-2-yl]-1H-pyridin-2-one
CID 177137975
5-[4-(4-cyclohexyl-6-methoxy-7-methylpteridin-2-yl)oxan-2-yl]-1-methylpyridin-2-one;ethane
CID 177138171
5-[4-(4-cuban-1-yl-6,7-dimethylpteridin-2-yl)oxan-2-yl]-1-(dimethylamino)pyridin-2-one
CID 177138559
5-[4-[6,7-dimethyl-4-[4-(trifluoromethyl)-2-bicyclo[2.1.0]pentanyl]pteridin-2-yl]oxan-2-yl]-1-(oxetan-3-yl)pyridin-2-one
CID 177138269
5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]-1-propan-2-ylpyridin-2-one
CID 177138262
1-cyclobutyl-5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]pyridin-2-one
CID 177138228
1-(2,2-difluoroethylamino)-5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]pyridin-2-one
CID 177138395
5-[(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1-(1,3-thiazol-4-yl)pyridin-2-one
CID 177138309
5-[(2R,4S,6R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]-6-methyloxan-2-yl]-1-methylpyridin-2-one
CID 177138458
5-[(2R)-4-[5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazin-7-yl]oxan-2-yl]-1-methylpyridin-2-one
CID 177138493
4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine
CID 157044971

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-chlorobut-1-en-2-yl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[4-[4-(4-chlorobut-1-en-2-yl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one (CID 177138258) is 5-[4-[4-(4-chlorobut-1-en-2-yl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[4-[4-(4-chlorobut-1-en-2-yl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[4-[4-(4-chlorobut-1-en-2-yl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one is C=C(CCCl)c1nc(C2CCOC(c3ccc(=O)n(C)c3)C2)nc2nc(C)c(C)nc12.
What is the InChIKey of 5-[4-[4-(4-chlorobut-1-en-2-yl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one?
The InChIKey is NKEHEHWEGGLSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-13(7-9-24)20-21-23(26-15(3)14(2)25-21)28-22(27-20)16-8-10-31-18(11-16)17-5-6-19(30)29(4)12-17/h5-6,12,16,18H,1,7-11H2,2-4H3.
What are the key properties of 5-[4-[4-(4-chlorobut-1-en-2-yl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one?
5-[4-[4-(4-chlorobut-1-en-2-yl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one has a molecular weight of 439.95 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-chlorobut-1-en-2-yl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 177138258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).