9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one

C26H29N5O3 — CID 62705643

IUPAC9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one
SMILESCCc1cc(CC)nc(OCCCn2c3c(c4cc(-c5nc(C)no5)ccc42)C(=O)CCC3)n1
InChIInChI=1S/C26H29N5O3/c1-4-18-15-19(5-2)29-26(28-18)33-13-7-12-31-21-11-10-17(25-27-16(3)30-34-25)14-20(21)24-22(31)8-6-9-23(24)32/h10-11,14-15H,4-9,12-13H2,1-3H3
InChIKeyMYEDINFGQXCUGM-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.90
Rot. Bonds8

About 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one

9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one (PubChem CID 62705643) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one.

Molecular Properties

Compound Name9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one
PubChem CID62705643
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one
SMILESCCc1cc(CC)nc(OCCCn2c3c(c4cc(-c5nc(C)no5)ccc42)C(=O)CCC3)n1
InChIInChI=1S/C26H29N5O3/c1-4-18-15-19(5-2)29-26(28-18)33-13-7-12-31-21-11-10-17(25-27-16(3)30-34-25)14-20(21)24-22(31)8-6-9-23(24)32/h10-11,14-15H,4-9,12-13H2,1-3H3
InChIKeyMYEDINFGQXCUGM-UHFFFAOYSA-N
XLogP4.90
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one?
The IUPAC name of 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one (CID 62705643) is 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one.
What is the SMILES notation for 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one?
The canonical SMILES for 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one is CCc1cc(CC)nc(OCCCn2c3c(c4cc(-c5nc(C)no5)ccc42)C(=O)CCC3)n1.
What is the InChIKey of 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one?
The InChIKey is MYEDINFGQXCUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-4-18-15-19(5-2)29-26(28-18)33-13-7-12-31-21-11-10-17(25-27-16(3)30-34-25)14-20(21)24-22(31)8-6-9-23(24)32/h10-11,14-15H,4-9,12-13H2,1-3H3.
What are the key properties of 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one?
9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one has a molecular weight of 459.55 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-carbazol-4-one is sourced from PubChem (CID 62705643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).