4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one

C22H24FN5O2 — CID 108810253

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one
SMILESCc1cc(C)nc(NCCCC(=O)N2CCc3c(noc3-c3ccc(F)cc3)C2)n1
InChIInChI=1S/C22H24FN5O2/c1-14-12-15(2)26-22(25-14)24-10-3-4-20(29)28-11-9-18-19(13-28)27-30-21(18)16-5-7-17(23)8-6-16/h5-8,12H,3-4,9-11,13H2,1-2H3,(H,24,25,26)
InChIKeyZYKVJUFQAKDPIB-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.66
Rot. Bonds6

About 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one

4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one (PubChem CID 108810253) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one
PubChem CID108810253
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one
SMILESCc1cc(C)nc(NCCCC(=O)N2CCc3c(noc3-c3ccc(F)cc3)C2)n1
InChIInChI=1S/C22H24FN5O2/c1-14-12-15(2)26-22(25-14)24-10-3-4-20(29)28-11-9-18-19(13-28)27-30-21(18)16-5-7-17(23)8-6-16/h5-8,12H,3-4,9-11,13H2,1-2H3,(H,24,25,26)
InChIKeyZYKVJUFQAKDPIB-UHFFFAOYSA-N
XLogP3.66
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one (CID 108810253) is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one is Cc1cc(C)nc(NCCCC(=O)N2CCc3c(noc3-c3ccc(F)cc3)C2)n1.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one?
The InChIKey is ZYKVJUFQAKDPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-14-12-15(2)26-22(25-14)24-10-3-4-20(29)28-11-9-18-19(13-28)27-30-21(18)16-5-7-17(23)8-6-16/h5-8,12H,3-4,9-11,13H2,1-2H3,(H,24,25,26).
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one?
4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one has a molecular weight of 409.47 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one is sourced from PubChem (CID 108810253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).