5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-(4-methoxybutyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile

C26H33FN6O2 — CID 130201442

IUPAC5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-(4-methoxybutyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile
SMILESCOCCCCN1C(=O)N(c2cnc(C#N)nc2)CC12CCC(c1cccc(F)c1)(N(C)C)CC2
InChIInChI=1S/C26H33FN6O2/c1-31(2)26(20-7-6-8-21(27)15-20)11-9-25(10-12-26)19-32(22-17-29-23(16-28)30-18-22)24(34)33(25)13-4-5-14-35-3/h6-8,15,17-18H,4-5,9-14,19H2,1-3H3
InChIKeyZLJUAZOKOWZPDM-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.93
Rot. Bonds8

About 5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-(4-methoxybutyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile

5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-(4-methoxybutyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile (PubChem CID 130201442) has the molecular formula C26H33FN6O2 and a molecular weight of 480.59 g/mol. Its IUPAC name is 5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-(4-methoxybutyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-(4-methoxybutyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile
PubChem CID130201442
Molecular FormulaC26H33FN6O2
Molecular Weight480.59 g/mol
Exact Mass480.26
IUPAC Name5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-(4-methoxybutyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile
SMILESCOCCCCN1C(=O)N(c2cnc(C#N)nc2)CC12CCC(c1cccc(F)c1)(N(C)C)CC2
InChIInChI=1S/C26H33FN6O2/c1-31(2)26(20-7-6-8-21(27)15-20)11-9-25(10-12-26)19-32(22-17-29-23(16-28)30-18-22)24(34)33(25)13-4-5-14-35-3/h6-8,15,17-18H,4-5,9-14,19H2,1-3H3
InChIKeyZLJUAZOKOWZPDM-UHFFFAOYSA-N
XLogP3.93
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-(4-methoxybutyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-(4-methoxybutyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile (CID 130201442) is 5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-(4-methoxybutyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-(4-methoxybutyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-(4-methoxybutyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile is COCCCCN1C(=O)N(c2cnc(C#N)nc2)CC12CCC(c1cccc(F)c1)(N(C)C)CC2.
What is the InChIKey of 5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-(4-methoxybutyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile?
The InChIKey is ZLJUAZOKOWZPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O2/c1-31(2)26(20-7-6-8-21(27)15-20)11-9-25(10-12-26)19-32(22-17-29-23(16-28)30-18-22)24(34)33(25)13-4-5-14-35-3/h6-8,15,17-18H,4-5,9-14,19H2,1-3H3.
What are the key properties of 5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-(4-methoxybutyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile?
5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-(4-methoxybutyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile has a molecular weight of 480.59 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-(4-methoxybutyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 130201442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).