2-[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;2,2,2-trifluoroacetic acid

C17H25F3N4O5 — CID 155853301

IUPAC2-[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCN1CCOCC2(CC(CNc3ncccn3)CO2)C1
InChIInChI=1S/C15H24N4O3.C2HF3O2/c20-6-4-19-5-7-21-12-15(11-19)8-13(10-22-15)9-18-14-16-2-1-3-17-14;3-2(4,5)1(6)7/h1-3,13,20H,4-12H2,(H,16,17,18);(H,6,7)
InChIKeyUUKFORCAZLMBKW-UHFFFAOYSA-N
MW422.40 g/mol
LogP0.62
Rot. Bonds5

About 2-[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;2,2,2-trifluoroacetic acid

2-[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 155853301) has the molecular formula C17H25F3N4O5 and a molecular weight of 422.40 g/mol. Its IUPAC name is 2-[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID155853301
Molecular FormulaC17H25F3N4O5
Molecular Weight422.40 g/mol
Exact Mass422.18
IUPAC Name2-[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCN1CCOCC2(CC(CNc3ncccn3)CO2)C1
InChIInChI=1S/C15H24N4O3.C2HF3O2/c20-6-4-19-5-7-21-12-15(11-19)8-13(10-22-15)9-18-14-16-2-1-3-17-14;3-2(4,5)1(6)7/h1-3,13,20H,4-12H2,(H,16,17,18);(H,6,7)
InChIKeyUUKFORCAZLMBKW-UHFFFAOYSA-N
XLogP0.62
TPSA117.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;2,2,2-trifluoroacetic acid (CID 155853301) is 2-[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCCN1CCOCC2(CC(CNc3ncccn3)CO2)C1.
What is the InChIKey of 2-[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is UUKFORCAZLMBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3.C2HF3O2/c20-6-4-19-5-7-21-12-15(11-19)8-13(10-22-15)9-18-14-16-2-1-3-17-14;3-2(4,5)1(6)7/h1-3,13,20H,4-12H2,(H,16,17,18);(H,6,7).
What are the key properties of 2-[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;2,2,2-trifluoroacetic acid?
2-[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 422.40 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).