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

C27H30N4O2 — CID 44598059

IUPAC[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1
InChIInChI=1S/C27H30N4O2/c32-26(24-10-15-28-21-29-24)31-18-13-27(14-19-31)11-16-30(17-12-27)20-22-6-4-5-9-25(22)33-23-7-2-1-3-8-23/h1-10,15,21H,11-14,16-20H2
InChIKeyXYXAYUQJAMPEPZ-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.79
Rot. Bonds5

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

[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone (PubChem CID 44598059) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is [9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone
PubChem CID44598059
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1
InChIInChI=1S/C27H30N4O2/c32-26(24-10-15-28-21-29-24)31-18-13-27(14-19-31)11-16-30(17-12-27)20-22-6-4-5-9-25(22)33-23-7-2-1-3-8-23/h1-10,15,21H,11-14,16-20H2
InChIKeyXYXAYUQJAMPEPZ-UHFFFAOYSA-N
XLogP4.79
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-(2-pyridinylmethyl)-
CID 44520951
4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 44520964
Pyrimidine-4-carboxamide, 73
CID 44520950
Pyrimidine-4-carboxamide, 77
CID 44520952
Pyrimidine-4-carboxamide, 81
CID 44520954
Pyrimidine-4-carboxamide, 74
CID 44520963
Pyrimidine-4-carboxamide, 78
CID 44520965
Pyrimidine-4-carboxamide, 82
CID 44520967
3-Methyl-4-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18328103
4-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18328121
[9-[(2-Phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone
CID 44457093
3-(2-Isobutoxybenzyl)-9-(pyrimidin-4-ylcarbonyl)-3,9-diazaspiro[5.5]undecane
CID 44598769

Frequently Asked Questions

What is the IUPAC name of [9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone (CID 44598059) is [9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone is O=C(c1ccncn1)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1.
What is the InChIKey of [9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone?
The InChIKey is XYXAYUQJAMPEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c32-26(24-10-15-28-21-29-24)31-18-13-27(14-19-31)11-16-30(17-12-27)20-22-6-4-5-9-25(22)33-23-7-2-1-3-8-23/h1-10,15,21H,11-14,16-20H2.
What are the key properties of [9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone?
[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone has a molecular weight of 442.56 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 44598059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).