2-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-5-methyl-1,3,4-oxadiazole

C26H31N5O2 — CID 62707567

IUPAC2-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESCCc1cc(CC)nc(OCCCn2c3c(c4cc(-c5nnc(C)o5)ccc42)CCCC3)n1
InChIInChI=1S/C26H31N5O2/c1-4-19-16-20(5-2)28-26(27-19)32-14-8-13-31-23-10-7-6-9-21(23)22-15-18(11-12-24(22)31)25-30-29-17(3)33-25/h11-12,15-16H,4-10,13-14H2,1-3H3
InChIKeyFZYUMMWJLIGVGS-UHFFFAOYSA-N
MW445.57 g/mol
LogP5.26
Rot. Bonds8

About 2-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-5-methyl-1,3,4-oxadiazole

2-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-5-methyl-1,3,4-oxadiazole (PubChem CID 62707567) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-5-methyl-1,3,4-oxadiazole
PubChem CID62707567
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name2-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESCCc1cc(CC)nc(OCCCn2c3c(c4cc(-c5nnc(C)o5)ccc42)CCCC3)n1
InChIInChI=1S/C26H31N5O2/c1-4-19-16-20(5-2)28-26(27-19)32-14-8-13-31-23-10-7-6-9-21(23)22-15-18(11-12-24(22)31)25-30-29-17(3)33-25/h11-12,15-16H,4-10,13-14H2,1-3H3
InChIKeyFZYUMMWJLIGVGS-UHFFFAOYSA-N
XLogP5.26
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-5-methyl-1,3,4-oxadiazole (CID 62707567) is 2-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-5-methyl-1,3,4-oxadiazole is CCc1cc(CC)nc(OCCCn2c3c(c4cc(-c5nnc(C)o5)ccc42)CCCC3)n1.
What is the InChIKey of 2-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is FZYUMMWJLIGVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-4-19-16-20(5-2)28-26(27-19)32-14-8-13-31-23-10-7-6-9-21(23)22-15-18(11-12-24(22)31)25-30-29-17(3)33-25/h11-12,15-16H,4-10,13-14H2,1-3H3.
What are the key properties of 2-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-5-methyl-1,3,4-oxadiazole?
2-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 445.57 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 62707567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).