9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methyl-4-phenylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one

C26H32N6O — CID 56970209

IUPAC9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methyl-4-phenylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1cc(C)nc(N2CCC3(CCCN(Cc4nn(C)cc4-c4ccccc4)C3=O)CC2)n1
InChIInChI=1S/C26H32N6O/c1-19-16-20(2)28-25(27-19)31-14-11-26(12-15-31)10-7-13-32(24(26)33)18-23-22(17-30(3)29-23)21-8-5-4-6-9-21/h4-6,8-9,16-17H,7,10-15,18H2,1-3H3
InChIKeyHZYNIQLSEROJQQ-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.90
Rot. Bonds4

About 9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methyl-4-phenylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one

9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methyl-4-phenylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 56970209) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methyl-4-phenylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methyl-4-phenylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID56970209
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methyl-4-phenylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1cc(C)nc(N2CCC3(CCCN(Cc4nn(C)cc4-c4ccccc4)C3=O)CC2)n1
InChIInChI=1S/C26H32N6O/c1-19-16-20(2)28-25(27-19)31-14-11-26(12-15-31)10-7-13-32(24(26)33)18-23-22(17-30(3)29-23)21-8-5-4-6-9-21/h4-6,8-9,16-17H,7,10-15,18H2,1-3H3
InChIKeyHZYNIQLSEROJQQ-UHFFFAOYSA-N
XLogP3.90
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methyl-4-phenylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methyl-4-phenylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one (CID 56970209) is 9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methyl-4-phenylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methyl-4-phenylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methyl-4-phenylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one is Cc1cc(C)nc(N2CCC3(CCCN(Cc4nn(C)cc4-c4ccccc4)C3=O)CC2)n1.
What is the InChIKey of 9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methyl-4-phenylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is HZYNIQLSEROJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O/c1-19-16-20(2)28-25(27-19)31-14-11-26(12-15-31)10-7-13-32(24(26)33)18-23-22(17-30(3)29-23)21-8-5-4-6-9-21/h4-6,8-9,16-17H,7,10-15,18H2,1-3H3.
What are the key properties of 9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methyl-4-phenylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one?
9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methyl-4-phenylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 444.58 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methyl-4-phenylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 56970209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).