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

C13H18ClN3O2S — CID 114582663

IUPAC5-amino-6-chloro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one
SMILESNc1c(Cl)ncn(C2CCOC3(CCSCC3)C2)c1=O
InChIInChI=1S/C13H18ClN3O2S/c14-11-10(15)12(18)17(8-16-11)9-1-4-19-13(7-9)2-5-20-6-3-13/h8-9H,1-7,15H2
InChIKeySEAIBILHBITWGB-UHFFFAOYSA-N
MW315.83 g/mol
LogP2.10
Rot. Bonds1

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

5-amino-6-chloro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one (PubChem CID 114582663) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 5-amino-6-chloro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one
PubChem CID114582663
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name5-amino-6-chloro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one
SMILESNc1c(Cl)ncn(C2CCOC3(CCSCC3)C2)c1=O
InChIInChI=1S/C13H18ClN3O2S/c14-11-10(15)12(18)17(8-16-11)9-1-4-19-13(7-9)2-5-20-6-3-13/h8-9H,1-7,15H2
InChIKeySEAIBILHBITWGB-UHFFFAOYSA-N
XLogP2.10
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one (CID 114582663) is 5-amino-6-chloro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one is Nc1c(Cl)ncn(C2CCOC3(CCSCC3)C2)c1=O.
What is the InChIKey of 5-amino-6-chloro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The InChIKey is SEAIBILHBITWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c14-11-10(15)12(18)17(8-16-11)9-1-4-19-13(7-9)2-5-20-6-3-13/h8-9H,1-7,15H2.
What are the key properties of 5-amino-6-chloro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
5-amino-6-chloro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one has a molecular weight of 315.83 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one is sourced from PubChem (CID 114582663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).