[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone

C25H34N4O2 — CID 44598769

IUPAC[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone
SMILESCC(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncn1)CC2
InChIInChI=1S/C25H34N4O2/c1-20(2)18-31-23-6-4-3-5-21(23)17-28-13-8-25(9-14-28)10-15-29(16-11-25)24(30)22-7-12-26-19-27-22/h3-7,12,19-20H,8-11,13-18H2,1-2H3
InChIKeyXHYHAGAWIQDXFU-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.03
Rot. Bonds6

About [9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone

[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone (PubChem CID 44598769) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is [9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone
PubChem CID44598769
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone
SMILESCC(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncn1)CC2
InChIInChI=1S/C25H34N4O2/c1-20(2)18-31-23-6-4-3-5-21(23)17-28-13-8-25(9-14-28)10-15-29(16-11-25)24(30)22-7-12-26-19-27-22/h3-7,12,19-20H,8-11,13-18H2,1-2H3
InChIKeyXHYHAGAWIQDXFU-UHFFFAOYSA-N
XLogP4.03
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone (CID 44598769) is [9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone is CC(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncn1)CC2.
What is the InChIKey of [9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone?
The InChIKey is XHYHAGAWIQDXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-20(2)18-31-23-6-4-3-5-21(23)17-28-13-8-25(9-14-28)10-15-29(16-11-25)24(30)22-7-12-26-19-27-22/h3-7,12,19-20H,8-11,13-18H2,1-2H3.
What are the key properties of [9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone?
[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone has a molecular weight of 422.57 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 44598769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).