4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-methylpyrazole;oxane

C23H26ClFN6O — CID 157044828

IUPAC4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-methylpyrazole;oxane
SMILESC1CCOCC1.Cc1nc2ncnc(-c3ccc(Cl)cc3F)c2nc1C.Cn1cccn1
InChIInChI=1S/C14H10ClFN4.C5H10O.C4H6N2/c1-7-8(2)20-14-13(19-7)12(17-6-18-14)10-4-3-9(15)5-11(10)16;1-2-4-6-5-3-1;1-6-4-2-3-5-6/h3-6H,1-2H3;1-5H2;2-4H,1H3
InChIKeyZQELDSGKFCNNNS-UHFFFAOYSA-N
MW456.95 g/mol
LogP5.10
Rot. Bonds1

About 4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-methylpyrazole;oxane

4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-methylpyrazole;oxane (PubChem CID 157044828) has the molecular formula C23H26ClFN6O and a molecular weight of 456.95 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-methylpyrazole;oxane.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-methylpyrazole;oxane
PubChem CID157044828
Molecular FormulaC23H26ClFN6O
Molecular Weight456.95 g/mol
Exact Mass456.18
IUPAC Name4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-methylpyrazole;oxane
SMILESC1CCOCC1.Cc1nc2ncnc(-c3ccc(Cl)cc3F)c2nc1C.Cn1cccn1
InChIInChI=1S/C14H10ClFN4.C5H10O.C4H6N2/c1-7-8(2)20-14-13(19-7)12(17-6-18-14)10-4-3-9(15)5-11(10)16;1-2-4-6-5-3-1;1-6-4-2-3-5-6/h3-6H,1-2H3;1-5H2;2-4H,1H3
InChIKeyZQELDSGKFCNNNS-UHFFFAOYSA-N
XLogP5.10
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.95
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-(4-chloro-2-fluorophenyl)-2,3-dimethylpyrido[2,3-b]pyrazine;1-methylpyrazole;oxane
CID 157044450
5-(4-chloro-2-fluorophenyl)-2-methylpyrido[3,4-b]pyrazine;1-methylpyrazole;oxane
CID 157045039
1-cyclopropylpyrazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxepane
CID 166122534
4-(4-chloro-2-fluorophenyl)-6,7-dimethylpyrido[2,3-d]pyrimidine;1-cyclopropylpyrazole;oxane
CID 166122275
1-cyclopropylpyrazole;4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6,7-dimethylpteridine;oxane
CID 166123369
4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropylpyrazole;oxane
CID 166121626
5-cyclopropyl-1,2,4-oxadiazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxane
CID 166122679
4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-cyclopropyl-4-(4-fluorooxan-2-yl)pyrazole
CID 166122886
5-(2-fluoro-4-methylphenyl)-2,3-dimethyl-7-(oxan-4-yl)pyrido[3,4-b]pyrazine;1-methylpyrazole
CID 157045738
CID 166122324
CID 166122324
4-(4-chloro-2-fluorophenyl)-7-methylpteridine;2-methyl-4-(oxan-2-yl)pyridine
CID 157044908
4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]oxan-4-ol
CID 166122294

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-methylpyrazole;oxane?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-methylpyrazole;oxane (CID 157044828) is 4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-methylpyrazole;oxane.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-methylpyrazole;oxane?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-methylpyrazole;oxane is C1CCOCC1.Cc1nc2ncnc(-c3ccc(Cl)cc3F)c2nc1C.Cn1cccn1.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-methylpyrazole;oxane?
The InChIKey is ZQELDSGKFCNNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN4.C5H10O.C4H6N2/c1-7-8(2)20-14-13(19-7)12(17-6-18-14)10-4-3-9(15)5-11(10)16;1-2-4-6-5-3-1;1-6-4-2-3-5-6/h3-6H,1-2H3;1-5H2;2-4H,1H3.
What are the key properties of 4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-methylpyrazole;oxane?
4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-methylpyrazole;oxane has a molecular weight of 456.95 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-methylpyrazole;oxane is sourced from PubChem (CID 157044828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).