4-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-oxazole

C17H22FN5O — CID 155941681

IUPAC4-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-oxazole
SMILESCCc1ncnc(N2CC3CN(Cc4coc(C)n4)CC3C2)c1F
InChIInChI=1S/C17H22FN5O/c1-3-15-16(18)17(20-10-19-15)23-6-12-4-22(5-13(12)7-23)8-14-9-24-11(2)21-14/h9-10,12-13H,3-8H2,1-2H3
InChIKeyKKTFMQFPADXZHQ-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.04
Rot. Bonds4

About 4-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-oxazole

4-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-oxazole (PubChem CID 155941681) has the molecular formula C17H22FN5O and a molecular weight of 331.40 g/mol. Its IUPAC name is 4-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-oxazole.

Molecular Properties

Compound Name4-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-oxazole
PubChem CID155941681
Molecular FormulaC17H22FN5O
Molecular Weight331.40 g/mol
Exact Mass331.18
IUPAC Name4-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-oxazole
SMILESCCc1ncnc(N2CC3CN(Cc4coc(C)n4)CC3C2)c1F
InChIInChI=1S/C17H22FN5O/c1-3-15-16(18)17(20-10-19-15)23-6-12-4-22(5-13(12)7-23)8-14-9-24-11(2)21-14/h9-10,12-13H,3-8H2,1-2H3
InChIKeyKKTFMQFPADXZHQ-UHFFFAOYSA-N
XLogP2.04
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-oxazole?
The IUPAC name of 4-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-oxazole (CID 155941681) is 4-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-oxazole.
What is the SMILES notation for 4-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-oxazole?
The canonical SMILES for 4-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-oxazole is CCc1ncnc(N2CC3CN(Cc4coc(C)n4)CC3C2)c1F.
What is the InChIKey of 4-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-oxazole?
The InChIKey is KKTFMQFPADXZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O/c1-3-15-16(18)17(20-10-19-15)23-6-12-4-22(5-13(12)7-23)8-14-9-24-11(2)21-14/h9-10,12-13H,3-8H2,1-2H3.
What are the key properties of 4-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-oxazole?
4-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-oxazole has a molecular weight of 331.40 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-oxazole is sourced from PubChem (CID 155941681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).