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

C19H26F6N4O7 — CID 171688680

IUPAC2-[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCCN1CCOCC2(CC(CNc3ncccn3)CO2)C1
InChIInChI=1S/C15H24N4O3.2C2HF3O2/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;2*3-2(4,5)1(6)7/h1-3,13,20H,4-12H2,(H,16,17,18);2*(H,6,7)
InChIKeyBTJUGASVPRLTCQ-UHFFFAOYSA-N
MW536.43 g/mol
LogP1.25
Rot. Bonds5

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

2-[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171688680) has the molecular formula C19H26F6N4O7 and a molecular weight of 536.43 g/mol. Its IUPAC name is 2-[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;bis(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;bis(2,2,2-trifluoroacetic acid)
PubChem CID171688680
Molecular FormulaC19H26F6N4O7
Molecular Weight536.43 g/mol
Exact Mass536.17
IUPAC Name2-[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCCN1CCOCC2(CC(CNc3ncccn3)CO2)C1
InChIInChI=1S/C15H24N4O3.2C2HF3O2/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;2*3-2(4,5)1(6)7/h1-3,13,20H,4-12H2,(H,16,17,18);2*(H,6,7)
InChIKeyBTJUGASVPRLTCQ-UHFFFAOYSA-N
XLogP1.25
TPSA154.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.43
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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

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;bis(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;bis(2,2,2-trifluoroacetic acid) (CID 171688680) is 2-[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;bis(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;bis(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;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.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;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BTJUGASVPRLTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3.2C2HF3O2/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;2*3-2(4,5)1(6)7/h1-3,13,20H,4-12H2,(H,16,17,18);2*(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;bis(2,2,2-trifluoroacetic acid)?
2-[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 536.43 g/mol, XLogP of 1.25, 5 rotatable bonds, 4 hydrogen bond donors, and 9 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171688680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).