5-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carbonyl]-1H-pyrimidin-6-one

C22H29N5O3 — CID 110064502

IUPAC5-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carbonyl]-1H-pyrimidin-6-one
SMILESCC(C)CC(=O)N1CCCN(C(=O)c2cnc[nH]c2=O)CCNCc2ccccc21
InChIInChI=1S/C22H29N5O3/c1-16(2)12-20(28)27-10-5-9-26(22(30)18-14-24-15-25-21(18)29)11-8-23-13-17-6-3-4-7-19(17)27/h3-4,6-7,14-16,23H,5,8-13H2,1-2H3,(H,24,25,29)
InChIKeyVTZAMRUTNDABDE-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.78
Rot. Bonds3

About 5-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carbonyl]-1H-pyrimidin-6-one

5-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carbonyl]-1H-pyrimidin-6-one (PubChem CID 110064502) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 5-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carbonyl]-1H-pyrimidin-6-one
PubChem CID110064502
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name5-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carbonyl]-1H-pyrimidin-6-one
SMILESCC(C)CC(=O)N1CCCN(C(=O)c2cnc[nH]c2=O)CCNCc2ccccc21
InChIInChI=1S/C22H29N5O3/c1-16(2)12-20(28)27-10-5-9-26(22(30)18-14-24-15-25-21(18)29)11-8-23-13-17-6-3-4-7-19(17)27/h3-4,6-7,14-16,23H,5,8-13H2,1-2H3,(H,24,25,29)
InChIKeyVTZAMRUTNDABDE-UHFFFAOYSA-N
XLogP1.78
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-[2-(benzimidazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 110064507
3-methyl-1-[6-[2-[2-(2-methylpropyl)benzimidazol-1-yl]acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
CID 133068793
5-(4-fluorophenyl)-5-[3-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-3-oxopropyl]imidazolidine-2,4-dione;hydrochloride
CID 171687595
1-[6-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 133080410
5,6-dimethyl-3-[2-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 133068755
1-[6-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one;hydrochloride
CID 171699929
1-[6-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 133068778
1,6-dimethyl-3-[6-methyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyridin-2-one
CID 133070677
1-[10-(2,5-dimethylthiophene-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133068060
1-[10-(cyclohexanecarbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133066044
1-[9-(2,4-dimethylpyrimidine-5-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 155991544
1-(azetidin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 63101653

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carbonyl]-1H-pyrimidin-6-one (CID 110064502) is 5-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carbonyl]-1H-pyrimidin-6-one is CC(C)CC(=O)N1CCCN(C(=O)c2cnc[nH]c2=O)CCNCc2ccccc21.
What is the InChIKey of 5-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is VTZAMRUTNDABDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-16(2)12-20(28)27-10-5-9-26(22(30)18-14-24-15-25-21(18)29)11-8-23-13-17-6-3-4-7-19(17)27/h3-4,6-7,14-16,23H,5,8-13H2,1-2H3,(H,24,25,29).
What are the key properties of 5-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carbonyl]-1H-pyrimidin-6-one?
5-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 411.51 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 110064502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).