3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one

C23H25Cl2N5O3 — CID 146372666

IUPAC3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
SMILESCc1c(N2CCC3(CCOC3)CC2)nc(C)n(-c2ccc(Oc3ccn[nH]3)c(Cl)c2Cl)c1=O
InChIInChI=1S/C23H25Cl2N5O3/c1-14-21(29-10-6-23(7-11-29)8-12-32-13-23)27-15(2)30(22(14)31)16-3-4-17(20(25)19(16)24)33-18-5-9-26-28-18/h3-5,9H,6-8,10-13H2,1-2H3,(H,26,28)
InChIKeyVEDUTYRJLYGNJU-UHFFFAOYSA-N
MW490.39 g/mol
LogP4.68
Rot. Bonds4

About 3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one

3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one (PubChem CID 146372666) has the molecular formula C23H25Cl2N5O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is 3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
PubChem CID146372666
Molecular FormulaC23H25Cl2N5O3
Molecular Weight490.39 g/mol
Exact Mass489.13
IUPAC Name3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
SMILESCc1c(N2CCC3(CCOC3)CC2)nc(C)n(-c2ccc(Oc3ccn[nH]3)c(Cl)c2Cl)c1=O
InChIInChI=1S/C23H25Cl2N5O3/c1-14-21(29-10-6-23(7-11-29)8-12-32-13-23)27-15(2)30(22(14)31)16-3-4-17(20(25)19(16)24)33-18-5-9-26-28-18/h3-5,9H,6-8,10-13H2,1-2H3,(H,26,28)
InChIKeyVEDUTYRJLYGNJU-UHFFFAOYSA-N
XLogP4.68
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
The IUPAC name of 3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one (CID 146372666) is 3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one.
What is the SMILES notation for 3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
The canonical SMILES for 3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one is Cc1c(N2CCC3(CCOC3)CC2)nc(C)n(-c2ccc(Oc3ccn[nH]3)c(Cl)c2Cl)c1=O.
What is the InChIKey of 3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
The InChIKey is VEDUTYRJLYGNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O3/c1-14-21(29-10-6-23(7-11-29)8-12-32-13-23)27-15(2)30(22(14)31)16-3-4-17(20(25)19(16)24)33-18-5-9-26-28-18/h3-5,9H,6-8,10-13H2,1-2H3,(H,26,28).
What are the key properties of 3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one has a molecular weight of 490.39 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one is sourced from PubChem (CID 146372666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).