(4-ethoxyphenyl)-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methanone

C22H28N4O3 — CID 91921938

IUPAC(4-ethoxyphenyl)-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCC3(CC2)CN(c2ncccn2)CC3CO)cc1
InChIInChI=1S/C22H28N4O3/c1-2-29-19-6-4-17(5-7-19)20(28)25-12-8-22(9-13-25)16-26(14-18(22)15-27)21-23-10-3-11-24-21/h3-7,10-11,18,27H,2,8-9,12-16H2,1H3
InChIKeyKYIPYLWUBZDZAX-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.23
Rot. Bonds5

About (4-ethoxyphenyl)-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methanone

(4-ethoxyphenyl)-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methanone (PubChem CID 91921938) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (4-ethoxyphenyl)-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name(4-ethoxyphenyl)-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methanone
PubChem CID91921938
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(4-ethoxyphenyl)-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCC3(CC2)CN(c2ncccn2)CC3CO)cc1
InChIInChI=1S/C22H28N4O3/c1-2-29-19-6-4-17(5-7-19)20(28)25-12-8-22(9-13-25)16-26(14-18(22)15-27)21-23-10-3-11-24-21/h3-7,10-11,18,27H,2,8-9,12-16H2,1H3
InChIKeyKYIPYLWUBZDZAX-UHFFFAOYSA-N
XLogP2.23
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of (4-ethoxyphenyl)-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methanone (CID 91921938) is (4-ethoxyphenyl)-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for (4-ethoxyphenyl)-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for (4-ethoxyphenyl)-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methanone is CCOc1ccc(C(=O)N2CCC3(CC2)CN(c2ncccn2)CC3CO)cc1.
What is the InChIKey of (4-ethoxyphenyl)-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methanone?
The InChIKey is KYIPYLWUBZDZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-2-29-19-6-4-17(5-7-19)20(28)25-12-8-22(9-13-25)16-26(14-18(22)15-27)21-23-10-3-11-24-21/h3-7,10-11,18,27H,2,8-9,12-16H2,1H3.
What are the key properties of (4-ethoxyphenyl)-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methanone?
(4-ethoxyphenyl)-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methanone has a molecular weight of 396.49 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 91921938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).