1-[9-(2-ethyl-6-methylpyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-phenylethanone

C23H30N4O2 — CID 131913030

IUPAC1-[9-(2-ethyl-6-methylpyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-phenylethanone
SMILESCCc1nc(C)cc(N2CCC3(CC2)CN(C(=O)Cc2ccccc2)CCO3)n1
InChIInChI=1S/C23H30N4O2/c1-3-20-24-18(2)15-21(25-20)26-11-9-23(10-12-26)17-27(13-14-29-23)22(28)16-19-7-5-4-6-8-19/h4-8,15H,3,9-14,16-17H2,1-2H3
InChIKeyJWNGTHIBHNRNDE-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.79
Rot. Bonds4

About 1-[9-(2-ethyl-6-methylpyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-phenylethanone

1-[9-(2-ethyl-6-methylpyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-phenylethanone (PubChem CID 131913030) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[9-(2-ethyl-6-methylpyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[9-(2-ethyl-6-methylpyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-phenylethanone
PubChem CID131913030
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name1-[9-(2-ethyl-6-methylpyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-phenylethanone
SMILESCCc1nc(C)cc(N2CCC3(CC2)CN(C(=O)Cc2ccccc2)CCO3)n1
InChIInChI=1S/C23H30N4O2/c1-3-20-24-18(2)15-21(25-20)26-11-9-23(10-12-26)17-27(13-14-29-23)22(28)16-19-7-5-4-6-8-19/h4-8,15H,3,9-14,16-17H2,1-2H3
InChIKeyJWNGTHIBHNRNDE-UHFFFAOYSA-N
XLogP2.79
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(6R)-4-methyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-2-phenylethanone
CID 97449072
1-(9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-2-(3-chlorophenyl)ethanone
CID 134787981
[9-(2,6-dimethylpyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-3-pyridinyl)methanone
CID 138048775
1-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 56699104
1-[4-(6-methylpyrazin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one
CID 131891825
1-(2-ethyl-6-methylpyrimidin-4-yl)-4-phenylpiperidine-4-carbonitrile
CID 50978711
1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 138380259
1-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 121035141
(6-ethyl-2-methylquinolin-4-yl)-(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone
CID 70742301
1-(3-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl)-2-phenylethanone
CID 134790728
(E)-N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-phenylprop-2-enamide
CID 71807450
1-[8-(2-methoxyethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-2-phenylethanone
CID 134072862

Frequently Asked Questions

What is the IUPAC name of 1-[9-(2-ethyl-6-methylpyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-phenylethanone?
The IUPAC name of 1-[9-(2-ethyl-6-methylpyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-phenylethanone (CID 131913030) is 1-[9-(2-ethyl-6-methylpyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-phenylethanone.
What is the SMILES notation for 1-[9-(2-ethyl-6-methylpyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-phenylethanone?
The canonical SMILES for 1-[9-(2-ethyl-6-methylpyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-phenylethanone is CCc1nc(C)cc(N2CCC3(CC2)CN(C(=O)Cc2ccccc2)CCO3)n1.
What is the InChIKey of 1-[9-(2-ethyl-6-methylpyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-phenylethanone?
The InChIKey is JWNGTHIBHNRNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-3-20-24-18(2)15-21(25-20)26-11-9-23(10-12-26)17-27(13-14-29-23)22(28)16-19-7-5-4-6-8-19/h4-8,15H,3,9-14,16-17H2,1-2H3.
What are the key properties of 1-[9-(2-ethyl-6-methylpyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-phenylethanone?
1-[9-(2-ethyl-6-methylpyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-phenylethanone has a molecular weight of 394.52 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(2-ethyl-6-methylpyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-phenylethanone is sourced from PubChem (CID 131913030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).