5-methyl-4-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C17H22N6O2 — CID 118744410

IUPAC5-methyl-4-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1N(c2cnn(C)c2)C(=O)COC12CCN(c1ncccn1)CC2
InChIInChI=1S/C17H22N6O2/c1-13-17(4-8-22(9-5-17)16-18-6-3-7-19-16)25-12-15(24)23(13)14-10-20-21(2)11-14/h3,6-7,10-11,13H,4-5,8-9,12H2,1-2H3
InChIKeyITHURMTWEYQQDN-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.00
Rot. Bonds2

About 5-methyl-4-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

5-methyl-4-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 118744410) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-methyl-4-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name5-methyl-4-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID118744410
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name5-methyl-4-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1N(c2cnn(C)c2)C(=O)COC12CCN(c1ncccn1)CC2
InChIInChI=1S/C17H22N6O2/c1-13-17(4-8-22(9-5-17)16-18-6-3-7-19-16)25-12-15(24)23(13)14-10-20-21(2)11-14/h3,6-7,10-11,13H,4-5,8-9,12H2,1-2H3
InChIKeyITHURMTWEYQQDN-UHFFFAOYSA-N
XLogP1.00
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 5-methyl-4-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 118744410) is 5-methyl-4-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 5-methyl-4-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 5-methyl-4-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CC1N(c2cnn(C)c2)C(=O)COC12CCN(c1ncccn1)CC2.
What is the InChIKey of 5-methyl-4-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is ITHURMTWEYQQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-13-17(4-8-22(9-5-17)16-18-6-3-7-19-16)25-12-15(24)23(13)14-10-20-21(2)11-14/h3,6-7,10-11,13H,4-5,8-9,12H2,1-2H3.
What are the key properties of 5-methyl-4-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
5-methyl-4-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 342.40 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 118744410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).