N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide

C21H30N6O2 — CID 139004122

IUPACN-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide
SMILESCc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCCC3(CCOCC3)C2)n1
InChIInChI=1S/C21H30N6O2/c1-15-11-16(2)23-20(22-15)27-18(12-17(3)25-27)24-19(28)13-26-8-4-5-21(14-26)6-9-29-10-7-21/h11-12H,4-10,13-14H2,1-3H3,(H,24,28)
InChIKeyVNEUSCWBQFVOQJ-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.42
Rot. Bonds4

About N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide

N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide (PubChem CID 139004122) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide
PubChem CID139004122
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC NameN-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide
SMILESCc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCCC3(CCOCC3)C2)n1
InChIInChI=1S/C21H30N6O2/c1-15-11-16(2)23-20(22-15)27-18(12-17(3)25-27)24-19(28)13-26-8-4-5-21(14-26)6-9-29-10-7-21/h11-12H,4-10,13-14H2,1-3H3,(H,24,28)
InChIKeyVNEUSCWBQFVOQJ-UHFFFAOYSA-N
XLogP2.42
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide?
The IUPAC name of N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide (CID 139004122) is N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide.
What is the SMILES notation for N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide?
The canonical SMILES for N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide is Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCCC3(CCOCC3)C2)n1.
What is the InChIKey of N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide?
The InChIKey is VNEUSCWBQFVOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-15-11-16(2)23-20(22-15)27-18(12-17(3)25-27)24-19(28)13-26-8-4-5-21(14-26)6-9-29-10-7-21/h11-12H,4-10,13-14H2,1-3H3,(H,24,28).
What are the key properties of N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide?
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide has a molecular weight of 398.51 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide is sourced from PubChem (CID 139004122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).