N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C17H22F6N4O6 — CID 155861097

IUPACN-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCC2COC3(CNCCOC3)C2)nc1
InChIInChI=1S/C13H20N4O2.2C2HF3O2/c1-2-15-12(16-3-1)17-7-11-6-13(19-8-11)9-14-4-5-18-10-13;2*3-2(4,5)1(6)7/h1-3,11,14H,4-10H2,(H,15,16,17);2*(H,6,7)
InChIKeyFUDIGAIAPCQVKH-UHFFFAOYSA-N
MW492.37 g/mol
LogP1.55
Rot. Bonds3

About N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155861097) has the molecular formula C17H22F6N4O6 and a molecular weight of 492.37 g/mol. Its IUPAC name is N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155861097
Molecular FormulaC17H22F6N4O6
Molecular Weight492.37 g/mol
Exact Mass492.14
IUPAC NameN-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCC2COC3(CNCCOC3)C2)nc1
InChIInChI=1S/C13H20N4O2.2C2HF3O2/c1-2-15-12(16-3-1)17-7-11-6-13(19-8-11)9-14-4-5-18-10-13;2*3-2(4,5)1(6)7/h1-3,11,14H,4-10H2,(H,15,16,17);2*(H,6,7)
InChIKeyFUDIGAIAPCQVKH-UHFFFAOYSA-N
XLogP1.55
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

10-(Oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746904
N-[[(3S,5S)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-5-fluoropyrimidin-2-amine
CID 97503244
N-[[(3R,5S)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-5-fluoropyrimidin-2-amine
CID 97503245
N-[[(3S,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-5-fluoropyrimidin-2-amine
CID 97503246
N-[[(3R,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-5-fluoropyrimidin-2-amine
CID 97503247
N-(1,7-Dioxa-10-Azaspiro[4.6]Undecan-3-Ylmethyl)-5-Fluoropyrimidin-2-Amine
CID 131638130
7-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829275
N,7-di(pyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829319
(5R,9R)-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155830237
8-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155832499
1-[(2R,5S)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155832915
9-(cyclopropylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155833180

Frequently Asked Questions

What is the IUPAC name of N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155861097) is N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCC2COC3(CNCCOC3)C2)nc1.
What is the InChIKey of N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FUDIGAIAPCQVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2.2C2HF3O2/c1-2-15-12(16-3-1)17-7-11-6-13(19-8-11)9-14-4-5-18-10-13;2*3-2(4,5)1(6)7/h1-3,11,14H,4-10H2,(H,15,16,17);2*(H,6,7).
What are the key properties of N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 492.37 g/mol, XLogP of 1.55, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155861097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).