N-[[9-(cyclopropylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C19H27F3N4O3 — CID 155838463

IUPACN-[[9-(cyclopropylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(NCC2COC3(CCCN(CC4CC4)C3)C2)nc1
InChIInChI=1S/C17H26N4O.C2HF3O2/c1-5-17(13-21(8-1)11-14-3-4-14)9-15(12-22-17)10-20-16-18-6-2-7-19-16;3-2(4,5)1(6)7/h2,6-7,14-15H,1,3-5,8-13H2,(H,18,19,20);(H,6,7)
InChIKeyDQGQNENFFFCWLV-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.80
Rot. Bonds5

About N-[[9-(cyclopropylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[[9-(cyclopropylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 155838463) has the molecular formula C19H27F3N4O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-[[9-(cyclopropylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[9-(cyclopropylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID155838463
Molecular FormulaC19H27F3N4O3
Molecular Weight416.44 g/mol
Exact Mass416.20
IUPAC NameN-[[9-(cyclopropylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(NCC2COC3(CCCN(CC4CC4)C3)C2)nc1
InChIInChI=1S/C17H26N4O.C2HF3O2/c1-5-17(13-21(8-1)11-14-3-4-14)9-15(12-22-17)10-20-16-18-6-2-7-19-16;3-2(4,5)1(6)7/h2,6-7,14-15H,1,3-5,8-13H2,(H,18,19,20);(H,6,7)
InChIKeyDQGQNENFFFCWLV-UHFFFAOYSA-N
XLogP2.80
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[9-(cyclopropylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]pyrimidin-2-amine;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
11-(Cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743549
9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
8-(Cyclopropylmethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746090
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 127023285
N-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131659823
2-[3-(5-Fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid
CID 134689498
(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)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371846
(3S,5R)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371847
(3R,5S)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371848

Frequently Asked Questions

What is the IUPAC name of N-[[9-(cyclopropylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[9-(cyclopropylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 155838463) is N-[[9-(cyclopropylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[9-(cyclopropylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[9-(cyclopropylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(NCC2COC3(CCCN(CC4CC4)C3)C2)nc1.
What is the InChIKey of N-[[9-(cyclopropylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is DQGQNENFFFCWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.C2HF3O2/c1-5-17(13-21(8-1)11-14-3-4-14)9-15(12-22-17)10-20-16-18-6-2-7-19-16;3-2(4,5)1(6)7/h2,6-7,14-15H,1,3-5,8-13H2,(H,18,19,20);(H,6,7).
What are the key properties of N-[[9-(cyclopropylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[[9-(cyclopropylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 416.44 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[9-(cyclopropylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).