6-tert-butyl-2-[[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one

C21H29N5O — CID 126862361

IUPAC6-tert-butyl-2-[[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(c3cc(C4CC4)ncn3)CC2)n1
InChIInChI=1S/C21H29N5O/c1-21(2,3)18-6-7-20(27)26(24-18)13-15-8-10-25(11-9-15)19-12-17(16-4-5-16)22-14-23-19/h6-7,12,14-16H,4-5,8-11,13H2,1-3H3
InChIKeyCIKFHFYJPJZLBZ-UHFFFAOYSA-N
MW367.50 g/mol
LogP3.12
Rot. Bonds4

About 6-tert-butyl-2-[[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one (PubChem CID 126862361) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one
PubChem CID126862361
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name6-tert-butyl-2-[[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(c3cc(C4CC4)ncn3)CC2)n1
InChIInChI=1S/C21H29N5O/c1-21(2,3)18-6-7-20(27)26(24-18)13-15-8-10-25(11-9-15)19-12-17(16-4-5-16)22-14-23-19/h6-7,12,14-16H,4-5,8-11,13H2,1-3H3
InChIKeyCIKFHFYJPJZLBZ-UHFFFAOYSA-N
XLogP3.12
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 70757697
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CID 91768821
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CID 70716448
CID 70716448
CID 70764439
CID 70764439
CID 126851795
CID 126851795
CID 126854330
CID 126854330
CID 126854359
CID 126854359
CID 126855743
CID 126855743
CID 126862320
CID 126862320
CID 126862378
CID 126862378
CID 126863989
CID 126863989
CID 126865303
CID 126865303

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one (CID 126862361) is 6-tert-butyl-2-[[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CCN(c3cc(C4CC4)ncn3)CC2)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one?
The InChIKey is CIKFHFYJPJZLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-21(2,3)18-6-7-20(27)26(24-18)13-15-8-10-25(11-9-15)19-12-17(16-4-5-16)22-14-23-19/h6-7,12,14-16H,4-5,8-11,13H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one has a molecular weight of 367.50 g/mol, XLogP of 3.12, 4 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-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126862361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).