N,7-di(pyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)

C19H20F6N6O5 — CID 155829319

IUPACN,7-di(pyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC2COC3(CCN(c4ncccn4)C3)C2)nc1
InChIInChI=1S/C15H18N6O.2C2HF3O2/c1-4-16-13(17-5-1)20-12-9-15(22-10-12)3-8-21(11-15)14-18-6-2-7-19-14;2*3-2(4,5)1(6)7/h1-2,4-7,12H,3,8-11H2,(H,16,17,20);2*(H,6,7)
InChIKeyNIVKQMHUSQVLEY-UHFFFAOYSA-N
MW526.39 g/mol
LogP2.38
Rot. Bonds3

About N,7-di(pyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)

N,7-di(pyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829319) has the molecular formula C19H20F6N6O5 and a molecular weight of 526.39 g/mol. Its IUPAC name is N,7-di(pyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,7-di(pyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829319
Molecular FormulaC19H20F6N6O5
Molecular Weight526.39 g/mol
Exact Mass526.14
IUPAC NameN,7-di(pyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC2COC3(CCN(c4ncccn4)C3)C2)nc1
InChIInChI=1S/C15H18N6O.2C2HF3O2/c1-4-16-13(17-5-1)20-12-9-15(22-10-12)3-8-21(11-15)14-18-6-2-7-19-14;2*3-2(4,5)1(6)7/h1-2,4-7,12H,3,8-11H2,(H,16,17,20);2*(H,6,7)
InChIKeyNIVKQMHUSQVLEY-UHFFFAOYSA-N
XLogP2.38
TPSA150.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.39
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N,7-di(pyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-methyl-2-[(8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-yl)oxy]acetamide;2,2,2-trifluoroacetic acid
CID 118742869
3-(Methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743451
8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118743790
8-(Cyclopropylmethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746090
8-(2-Methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746393
3-(Methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746398
N-[[(3S,3aR,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021673
N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022517
N-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131659823
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371832
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371833
(3R,5R)-7-(5-fluoropyrimidin-2-yl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97394579

Frequently Asked Questions

What is the IUPAC name of N,7-di(pyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,7-di(pyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155829319) is N,7-di(pyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,7-di(pyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,7-di(pyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC2COC3(CCN(c4ncccn4)C3)C2)nc1.
What is the InChIKey of N,7-di(pyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NIVKQMHUSQVLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O.2C2HF3O2/c1-4-16-13(17-5-1)20-12-9-15(22-10-12)3-8-21(11-15)14-18-6-2-7-19-14;2*3-2(4,5)1(6)7/h1-2,4-7,12H,3,8-11H2,(H,16,17,20);2*(H,6,7).
What are the key properties of N,7-di(pyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?
N,7-di(pyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 526.39 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,7-di(pyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).