6-chloro-5-methoxy-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one

C14H19ClN2O3S — CID 114585296

IUPAC6-chloro-5-methoxy-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one
SMILESCOc1c(Cl)ncn(C2CCOC3(CCSCC3)C2)c1=O
InChIInChI=1S/C14H19ClN2O3S/c1-19-11-12(15)16-9-17(13(11)18)10-2-5-20-14(8-10)3-6-21-7-4-14/h9-10H,2-8H2,1H3
InChIKeyHIIJEDODYBANTH-UHFFFAOYSA-N
MW330.84 g/mol
LogP2.52
Rot. Bonds2

About 6-chloro-5-methoxy-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one

6-chloro-5-methoxy-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one (PubChem CID 114585296) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 6-chloro-5-methoxy-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-methoxy-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one
PubChem CID114585296
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name6-chloro-5-methoxy-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one
SMILESCOc1c(Cl)ncn(C2CCOC3(CCSCC3)C2)c1=O
InChIInChI=1S/C14H19ClN2O3S/c1-19-11-12(15)16-9-17(13(11)18)10-2-5-20-14(8-10)3-6-21-7-4-14/h9-10H,2-8H2,1H3
InChIKeyHIIJEDODYBANTH-UHFFFAOYSA-N
XLogP2.52
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-methoxy-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one (CID 114585296) is 6-chloro-5-methoxy-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-methoxy-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-methoxy-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one is COc1c(Cl)ncn(C2CCOC3(CCSCC3)C2)c1=O.
What is the InChIKey of 6-chloro-5-methoxy-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The InChIKey is HIIJEDODYBANTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-19-11-12(15)16-9-17(13(11)18)10-2-5-20-14(8-10)3-6-21-7-4-14/h9-10H,2-8H2,1H3.
What are the key properties of 6-chloro-5-methoxy-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
6-chloro-5-methoxy-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one has a molecular weight of 330.84 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one is sourced from PubChem (CID 114585296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).