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

C15H21F3N4O4 — CID 171673233

IUPACN-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(NCC2COC3(CNCCOC3)C2)nc1
InChIInChI=1S/C13H20N4O2.C2HF3O2/c1-2-15-12(16-3-1)17-7-11-6-13(19-8-11)9-14-4-5-18-10-13;3-2(4,5)1(6)7/h1-3,11,14H,4-10H2,(H,15,16,17);(H,6,7)
InChIKeyDYWGHYMZRQQXPK-UHFFFAOYSA-N
MW378.35 g/mol
LogP0.92
Rot. Bonds3

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

N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 171673233) has the molecular formula C15H21F3N4O4 and a molecular weight of 378.35 g/mol. Its IUPAC name is N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID171673233
Molecular FormulaC15H21F3N4O4
Molecular Weight378.35 g/mol
Exact Mass378.15
IUPAC NameN-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(NCC2COC3(CNCCOC3)C2)nc1
InChIInChI=1S/C13H20N4O2.C2HF3O2/c1-2-15-12(16-3-1)17-7-11-6-13(19-8-11)9-14-4-5-18-10-13;3-2(4,5)1(6)7/h1-3,11,14H,4-10H2,(H,15,16,17);(H,6,7)
InChIKeyDYWGHYMZRQQXPK-UHFFFAOYSA-N
XLogP0.92
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
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
N-[[7-[(3-methylimidazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155835576
N-[[7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155836104
(5aR,9aS)-4-pyrimidin-2-yl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 155836588

Frequently Asked Questions

What is the IUPAC name of N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 171673233) is N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;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;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is 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;2,2,2-trifluoroacetic acid?
The InChIKey is DYWGHYMZRQQXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2.C2HF3O2/c1-2-15-12(16-3-1)17-7-11-6-13(19-8-11)9-14-4-5-18-10-13;3-2(4,5)1(6)7/h1-3,11,14H,4-10H2,(H,15,16,17);(H,6,7).
What are the key properties of N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 378.35 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 7 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171673233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).