6-fluoro-2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole

C18H18FN5O — CID 126934201

IUPAC6-fluoro-2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole
SMILESCc1cncnc1N1CC2CN(c3nc4ccc(F)cc4o3)CC2C1
InChIInChI=1S/C18H18FN5O/c1-11-5-20-10-21-17(11)23-6-12-8-24(9-13(12)7-23)18-22-15-3-2-14(19)4-16(15)25-18/h2-5,10,12-13H,6-9H2,1H3
InChIKeyUEYSPPIGJLOMNV-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.64
Rot. Bonds2

About 6-fluoro-2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole

6-fluoro-2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole (PubChem CID 126934201) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 6-fluoro-2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-fluoro-2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole
PubChem CID126934201
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name6-fluoro-2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole
SMILESCc1cncnc1N1CC2CN(c3nc4ccc(F)cc4o3)CC2C1
InChIInChI=1S/C18H18FN5O/c1-11-5-20-10-21-17(11)23-6-12-8-24(9-13(12)7-23)18-22-15-3-2-14(19)4-16(15)25-18/h2-5,10,12-13H,6-9H2,1H3
InChIKeyUEYSPPIGJLOMNV-UHFFFAOYSA-N
XLogP2.64
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole with MolForge

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Related Compounds

6-fluoro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole
CID 175649082
5-(5-methylpyrimidin-4-yl)-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933952
6-fluoro-2-[4-(9-methylpurin-6-yl)piperazin-1-yl]-1,3-benzoxazole
CID 154853693
5-(5-methylpyrimidin-4-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126934054
6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzoxazole
CID 163357218
6-methyl-4-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5H-pyrrolo[3,2-d]pyrimidine
CID 126934198
2-methyl-4-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-oxazole
CID 126934088
6-fluoro-2-(4-methylidenepiperidin-1-yl)-1,3-benzoxazole
CID 172901646
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-methylpyrimidine
CID 155974702
2-(5-methylpyrimidin-4-yl)-5-pyrrolidin-1-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933914
2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6-fluoro-1,3-benzoxazole
CID 126947125
2-(2-cyclopropylpyrimidin-4-yl)-5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126934158

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole?
The IUPAC name of 6-fluoro-2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole (CID 126934201) is 6-fluoro-2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 6-fluoro-2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole?
The canonical SMILES for 6-fluoro-2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole is Cc1cncnc1N1CC2CN(c3nc4ccc(F)cc4o3)CC2C1.
What is the InChIKey of 6-fluoro-2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole?
The InChIKey is UEYSPPIGJLOMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-11-5-20-10-21-17(11)23-6-12-8-24(9-13(12)7-23)18-22-15-3-2-14(19)4-16(15)25-18/h2-5,10,12-13H,6-9H2,1H3.
What are the key properties of 6-fluoro-2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole?
6-fluoro-2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole has a molecular weight of 339.37 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 126934201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).