2-(2-methylphenoxy)-1-[(2S,5R)-2-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone

C22H28N4O4 — CID 124809052

IUPAC2-(2-methylphenoxy)-1-[(2S,5R)-2-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone
SMILESCc1ccccc1OCC(=O)N1CCOC[C@@]2(CC[C@@H](CNc3ncccn3)O2)C1
InChIInChI=1S/C22H28N4O4/c1-17-5-2-3-6-19(17)29-14-20(27)26-11-12-28-16-22(15-26)8-7-18(30-22)13-25-21-23-9-4-10-24-21/h2-6,9-10,18H,7-8,11-16H2,1H3,(H,23,24,25)/t18-,22+/m0/s1
InChIKeyNXVFZTRIPVTRCH-PGRDOPGGSA-N
MW412.49 g/mol
LogP2.05
Rot. Bonds6

About 2-(2-methylphenoxy)-1-[(2S,5R)-2-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone

2-(2-methylphenoxy)-1-[(2S,5R)-2-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone (PubChem CID 124809052) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-1-[(2S,5R)-2-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylphenoxy)-1-[(2S,5R)-2-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone
PubChem CID124809052
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name2-(2-methylphenoxy)-1-[(2S,5R)-2-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone
SMILESCc1ccccc1OCC(=O)N1CCOC[C@@]2(CC[C@@H](CNc3ncccn3)O2)C1
InChIInChI=1S/C22H28N4O4/c1-17-5-2-3-6-19(17)29-14-20(27)26-11-12-28-16-22(15-26)8-7-18(30-22)13-25-21-23-9-4-10-24-21/h2-6,9-10,18H,7-8,11-16H2,1H3,(H,23,24,25)/t18-,22+/m0/s1
InChIKeyNXVFZTRIPVTRCH-PGRDOPGGSA-N
XLogP2.05
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
CID 97487438
2-[[(2R,5S)-7-(2-methoxyacetyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 97452360
2-ethoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155826189
pyridin-2-yl-[(2R,5S)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 97385875
(5-methylfuran-2-yl)-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 97477842
[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(2-methoxy-3-pyridinyl)methanone
CID 131672086
2-[[(5S)-7-[2-(2-oxo-1-pyridinyl)acetyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 131683536
(2S,5R)-2-[[[6-(dimethylamino)pyrimidin-4-yl]amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide
CID 97386012
2-(2-methylphenoxy)-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122335212
1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenoxy)ethanone
CID 124807830
1-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-3-imidazol-1-ylpropan-1-one
CID 132765216
[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-pyridazin-4-ylmethanone
CID 97451964

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)-1-[(2S,5R)-2-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone?
The IUPAC name of 2-(2-methylphenoxy)-1-[(2S,5R)-2-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone (CID 124809052) is 2-(2-methylphenoxy)-1-[(2S,5R)-2-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone.
What is the SMILES notation for 2-(2-methylphenoxy)-1-[(2S,5R)-2-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone?
The canonical SMILES for 2-(2-methylphenoxy)-1-[(2S,5R)-2-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone is Cc1ccccc1OCC(=O)N1CCOC[C@@]2(CC[C@@H](CNc3ncccn3)O2)C1.
What is the InChIKey of 2-(2-methylphenoxy)-1-[(2S,5R)-2-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone?
The InChIKey is NXVFZTRIPVTRCH-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-17-5-2-3-6-19(17)29-14-20(27)26-11-12-28-16-22(15-26)8-7-18(30-22)13-25-21-23-9-4-10-24-21/h2-6,9-10,18H,7-8,11-16H2,1H3,(H,23,24,25)/t18-,22+/m0/s1.
What are the key properties of 2-(2-methylphenoxy)-1-[(2S,5R)-2-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone?
2-(2-methylphenoxy)-1-[(2S,5R)-2-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone has a molecular weight of 412.49 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)-1-[(2S,5R)-2-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone is sourced from PubChem (CID 124809052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).