5-bromo-N-(1-oxa-9-azaspiro[5.5]undecan-4-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid

C16H20BrF3N4O4 — CID 166276600

IUPAC5-bromo-N-(1-oxa-9-azaspiro[5.5]undecan-4-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCOC2(CCNCC2)C1)c1ncncc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19BrN4O2.C2HF3O2/c15-11-8-17-9-18-12(11)13(20)19-10-1-6-21-14(7-10)2-4-16-5-3-14;3-2(4,5)1(6)7/h8-10,16H,1-7H2,(H,19,20);(H,6,7)
InChIKeyXWEKADQKGXAXSB-UHFFFAOYSA-N
MW469.26 g/mol
LogP1.90
Rot. Bonds2

About 5-bromo-N-(1-oxa-9-azaspiro[5.5]undecan-4-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid

5-bromo-N-(1-oxa-9-azaspiro[5.5]undecan-4-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166276600) has the molecular formula C16H20BrF3N4O4 and a molecular weight of 469.26 g/mol. Its IUPAC name is 5-bromo-N-(1-oxa-9-azaspiro[5.5]undecan-4-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-bromo-N-(1-oxa-9-azaspiro[5.5]undecan-4-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166276600
Molecular FormulaC16H20BrF3N4O4
Molecular Weight469.26 g/mol
Exact Mass468.06
IUPAC Name5-bromo-N-(1-oxa-9-azaspiro[5.5]undecan-4-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCOC2(CCNCC2)C1)c1ncncc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19BrN4O2.C2HF3O2/c15-11-8-17-9-18-12(11)13(20)19-10-1-6-21-14(7-10)2-4-16-5-3-14;3-2(4,5)1(6)7/h8-10,16H,1-7H2,(H,19,20);(H,6,7)
InChIKeyXWEKADQKGXAXSB-UHFFFAOYSA-N
XLogP1.90
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.26
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-oxa-9-azaspiro[5.5]undecan-4-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-bromo-N-(1-oxa-9-azaspiro[5.5]undecan-4-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 166276600) is 5-bromo-N-(1-oxa-9-azaspiro[5.5]undecan-4-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-bromo-N-(1-oxa-9-azaspiro[5.5]undecan-4-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-bromo-N-(1-oxa-9-azaspiro[5.5]undecan-4-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CCOC2(CCNCC2)C1)c1ncncc1Br.O=C(O)C(F)(F)F.
What is the InChIKey of 5-bromo-N-(1-oxa-9-azaspiro[5.5]undecan-4-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XWEKADQKGXAXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O2.C2HF3O2/c15-11-8-17-9-18-12(11)13(20)19-10-1-6-21-14(7-10)2-4-16-5-3-14;3-2(4,5)1(6)7/h8-10,16H,1-7H2,(H,19,20);(H,6,7).
What are the key properties of 5-bromo-N-(1-oxa-9-azaspiro[5.5]undecan-4-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?
5-bromo-N-(1-oxa-9-azaspiro[5.5]undecan-4-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 469.26 g/mol, XLogP of 1.90, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-oxa-9-azaspiro[5.5]undecan-4-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166276600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).