6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one

C21H29N5O — CID 126927995

IUPAC6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CN(c3ncnc4c3CCCCC4)C2)n1
InChIInChI=1S/C21H29N5O/c1-21(2,3)18-9-10-19(27)26(24-18)13-15-11-25(12-15)20-16-7-5-4-6-8-17(16)22-14-23-20/h9-10,14-15H,4-8,11-13H2,1-3H3
InChIKeyZXNSWIVFQQNIHY-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.74
Rot. Bonds3

About 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one (PubChem CID 126927995) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one
PubChem CID126927995
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CN(c3ncnc4c3CCCCC4)C2)n1
InChIInChI=1S/C21H29N5O/c1-21(2,3)18-9-10-19(27)26(24-18)13-15-11-25(12-15)20-16-7-5-4-6-8-17(16)22-14-23-20/h9-10,14-15H,4-8,11-13H2,1-3H3
InChIKeyZXNSWIVFQQNIHY-UHFFFAOYSA-N
XLogP2.74
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one (CID 126927995) is 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CN(c3ncnc4c3CCCCC4)C2)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one?
The InChIKey is ZXNSWIVFQQNIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-21(2,3)18-9-10-19(27)26(24-18)13-15-11-25(12-15)20-16-7-5-4-6-8-17(16)22-14-23-20/h9-10,14-15H,4-8,11-13H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one has a molecular weight of 367.50 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126927995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).