4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-methoxy-1H-pyrimidin-6-one

C12H17N3O4 — CID 137016045

IUPAC4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N2CCCC3(C2)OCCO3)nc[nH]c1=O
InChIInChI=1S/C12H17N3O4/c1-17-9-10(13-8-14-11(9)16)15-4-2-3-12(7-15)18-5-6-19-12/h8H,2-7H2,1H3,(H,13,14,16)
InChIKeyKBRFLMQLSNXEEL-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.12
Rot. Bonds2

About 4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-methoxy-1H-pyrimidin-6-one

4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-methoxy-1H-pyrimidin-6-one (PubChem CID 137016045) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-methoxy-1H-pyrimidin-6-one
PubChem CID137016045
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N2CCCC3(C2)OCCO3)nc[nH]c1=O
InChIInChI=1S/C12H17N3O4/c1-17-9-10(13-8-14-11(9)16)15-4-2-3-12(7-15)18-5-6-19-12/h8H,2-7H2,1H3,(H,13,14,16)
InChIKeyKBRFLMQLSNXEEL-UHFFFAOYSA-N
XLogP0.12
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-methoxy-1H-pyrimidin-6-one (CID 137016045) is 4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-methoxy-1H-pyrimidin-6-one is COc1c(N2CCCC3(C2)OCCO3)nc[nH]c1=O.
What is the InChIKey of 4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is KBRFLMQLSNXEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-17-9-10(13-8-14-11(9)16)15-4-2-3-12(7-15)18-5-6-19-12/h8H,2-7H2,1H3,(H,13,14,16).
What are the key properties of 4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-methoxy-1H-pyrimidin-6-one?
4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 267.28 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 137016045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).