2-tert-butyl-4-methyl-5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)-1H-pyrimidin-6-one

C20H31N3O3 — CID 136515345

IUPAC2-tert-butyl-4-methyl-5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)-1H-pyrimidin-6-one
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)N1CCOC2(CCCCCC2)C1
InChIInChI=1S/C20H31N3O3/c1-14-15(16(24)22-18(21-14)19(2,3)4)17(25)23-11-12-26-20(13-23)9-7-5-6-8-10-20/h5-13H2,1-4H3,(H,21,22,24)
InChIKeyFIAOCLOYDSTAJV-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.94
Rot. Bonds1

About 2-tert-butyl-4-methyl-5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)-1H-pyrimidin-6-one

2-tert-butyl-4-methyl-5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)-1H-pyrimidin-6-one (PubChem CID 136515345) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)-1H-pyrimidin-6-one
PubChem CID136515345
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name2-tert-butyl-4-methyl-5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)-1H-pyrimidin-6-one
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)N1CCOC2(CCCCCC2)C1
InChIInChI=1S/C20H31N3O3/c1-14-15(16(24)22-18(21-14)19(2,3)4)17(25)23-11-12-26-20(13-23)9-7-5-6-8-10-20/h5-13H2,1-4H3,(H,21,22,24)
InChIKeyFIAOCLOYDSTAJV-UHFFFAOYSA-N
XLogP2.94
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-tert-butyl-4-methyl-5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)-1H-pyrimidin-6-one (CID 136515345) is 2-tert-butyl-4-methyl-5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tert-butyl-4-methyl-5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-tert-butyl-4-methyl-5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)-1H-pyrimidin-6-one is Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)N1CCOC2(CCCCCC2)C1.
What is the InChIKey of 2-tert-butyl-4-methyl-5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)-1H-pyrimidin-6-one?
The InChIKey is FIAOCLOYDSTAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-14-15(16(24)22-18(21-14)19(2,3)4)17(25)23-11-12-26-20(13-23)9-7-5-6-8-10-20/h5-13H2,1-4H3,(H,21,22,24).
What are the key properties of 2-tert-butyl-4-methyl-5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)-1H-pyrimidin-6-one?
2-tert-butyl-4-methyl-5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)-1H-pyrimidin-6-one has a molecular weight of 361.49 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136515345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).