6-amino-3,5-dimethyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;tert-butyl carbamate;ethane

C21H39N5O4 — CID 145210094

IUPAC6-amino-3,5-dimethyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;tert-butyl carbamate;ethane
SMILESCC.CC(C)(C)OC(N)=O.Cc1c(N)nc(N2CCC3(CCOC3)CC2)n(C)c1=O
InChIInChI=1S/C14H22N4O2.C5H11NO2.C2H6/c1-10-11(15)16-13(17(2)12(10)19)18-6-3-14(4-7-18)5-8-20-9-14;1-5(2,3)8-4(6)7;1-2/h3-9,15H2,1-2H3;1-3H3,(H2,6,7);1-2H3
InChIKeyTYRBDNFNKVTEBH-UHFFFAOYSA-N
MW425.57 g/mol
LogP2.58
Rot. Bonds1

About 6-amino-3,5-dimethyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;tert-butyl carbamate;ethane

6-amino-3,5-dimethyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;tert-butyl carbamate;ethane (PubChem CID 145210094) has the molecular formula C21H39N5O4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 6-amino-3,5-dimethyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;tert-butyl carbamate;ethane.

Molecular Properties

Compound Name6-amino-3,5-dimethyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;tert-butyl carbamate;ethane
PubChem CID145210094
Molecular FormulaC21H39N5O4
Molecular Weight425.57 g/mol
Exact Mass425.30
IUPAC Name6-amino-3,5-dimethyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;tert-butyl carbamate;ethane
SMILESCC.CC(C)(C)OC(N)=O.Cc1c(N)nc(N2CCC3(CCOC3)CC2)n(C)c1=O
InChIInChI=1S/C14H22N4O2.C5H11NO2.C2H6/c1-10-11(15)16-13(17(2)12(10)19)18-6-3-14(4-7-18)5-8-20-9-14;1-5(2,3)8-4(6)7;1-2/h3-9,15H2,1-2H3;1-3H3,(H2,6,7);1-2H3
InChIKeyTYRBDNFNKVTEBH-UHFFFAOYSA-N
XLogP2.58
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-Amino-3,5-dimethyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
CID 145210095

Frequently Asked Questions

What is the IUPAC name of 6-amino-3,5-dimethyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;tert-butyl carbamate;ethane?
The IUPAC name of 6-amino-3,5-dimethyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;tert-butyl carbamate;ethane (CID 145210094) is 6-amino-3,5-dimethyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;tert-butyl carbamate;ethane.
What is the SMILES notation for 6-amino-3,5-dimethyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;tert-butyl carbamate;ethane?
The canonical SMILES for 6-amino-3,5-dimethyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;tert-butyl carbamate;ethane is CC.CC(C)(C)OC(N)=O.Cc1c(N)nc(N2CCC3(CCOC3)CC2)n(C)c1=O.
What is the InChIKey of 6-amino-3,5-dimethyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;tert-butyl carbamate;ethane?
The InChIKey is TYRBDNFNKVTEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2.C5H11NO2.C2H6/c1-10-11(15)16-13(17(2)12(10)19)18-6-3-14(4-7-18)5-8-20-9-14;1-5(2,3)8-4(6)7;1-2/h3-9,15H2,1-2H3;1-3H3,(H2,6,7);1-2H3.
What are the key properties of 6-amino-3,5-dimethyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;tert-butyl carbamate;ethane?
6-amino-3,5-dimethyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;tert-butyl carbamate;ethane has a molecular weight of 425.57 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3,5-dimethyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;tert-butyl carbamate;ethane is sourced from PubChem (CID 145210094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).