6-chloro-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one

C14H19ClN2O2S — CID 114581795

IUPAC6-chloro-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H19ClN2O2S/c1-10-16-12(15)8-13(18)17(10)11-2-5-19-14(9-11)3-6-20-7-4-14/h8,11H,2-7,9H2,1H3
InChIKeyJWMXSQFYYAZRMD-UHFFFAOYSA-N
MW314.84 g/mol
LogP2.82
Rot. Bonds1

About 6-chloro-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one

6-chloro-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one (PubChem CID 114581795) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 6-chloro-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one
PubChem CID114581795
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name6-chloro-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H19ClN2O2S/c1-10-16-12(15)8-13(18)17(10)11-2-5-19-14(9-11)3-6-20-7-4-14/h8,11H,2-7,9H2,1H3
InChIKeyJWMXSQFYYAZRMD-UHFFFAOYSA-N
XLogP2.82
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-Chloro-2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrimidin-4-one
CID 113604139
6-Chloro-2-methyl-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one
CID 113604174
6-Chloro-2-methyl-3-(6-oxaspiro[4.5]decan-9-yl)pyrimidin-4-one
CID 113604186
6-Chloro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 113604218
6-Chloro-2-methyl-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114581701
6-Chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpyrimidin-4-one
CID 114581703
6-Chloro-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrimidin-4-one
CID 114582015
5-Amino-6-chloro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114582663
5,6-Dichloro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114583090
5-Bromo-6-chloro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114583519
6-Chloro-5-iodo-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114583945
6-Chloro-5-methoxy-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114585296

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The IUPAC name of 6-chloro-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one (CID 114581795) is 6-chloro-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one is Cc1nc(Cl)cc(=O)n1C1CCOC2(CCSCC2)C1.
What is the InChIKey of 6-chloro-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The InChIKey is JWMXSQFYYAZRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c1-10-16-12(15)8-13(18)17(10)11-2-5-19-14(9-11)3-6-20-7-4-14/h8,11H,2-7,9H2,1H3.
What are the key properties of 6-chloro-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
6-chloro-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one has a molecular weight of 314.84 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one is sourced from PubChem (CID 114581795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).