2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)

C17H22F6N4O5 — CID 154886902

IUPAC2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCN(CC3CCCO3)CC2)nc1
InChIInChI=1S/C13H20N4O.2C2HF3O2/c1-3-12(18-10-1)11-16-6-8-17(9-7-16)13-14-4-2-5-15-13;2*3-2(4,5)1(6)7/h2,4-5,12H,1,3,6-11H2;2*(H,6,7)
InChIKeyFCKSMNQIRRPYKU-UHFFFAOYSA-N
MW476.37 g/mol
LogP2.04
Rot. Bonds3

About 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)

2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154886902) has the molecular formula C17H22F6N4O5 and a molecular weight of 476.37 g/mol. Its IUPAC name is 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154886902
Molecular FormulaC17H22F6N4O5
Molecular Weight476.37 g/mol
Exact Mass476.15
IUPAC Name2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCN(CC3CCCO3)CC2)nc1
InChIInChI=1S/C13H20N4O.2C2HF3O2/c1-3-12(18-10-1)11-16-6-8-17(9-7-16)13-14-4-2-5-15-13;2*3-2(4,5)1(6)7/h2,4-5,12H,1,3,6-11H2;2*(H,6,7)
InChIKeyFCKSMNQIRRPYKU-UHFFFAOYSA-N
XLogP2.04
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(Oxolan-2-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 51081506
1-(2-Methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742720
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
2-(2-Methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745405
8-(Cyclopropylmethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746090
2-(Oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746139
8-(2-Methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746393
9-(Oxolan-3-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746893
8-(Oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746900
10-(Oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746904
(4aS,7R,7aR)-4-pyrimidin-2-yl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127021545

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 154886902) is 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCN(CC3CCCO3)CC2)nc1.
What is the InChIKey of 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FCKSMNQIRRPYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O.2C2HF3O2/c1-3-12(18-10-1)11-16-6-8-17(9-7-16)13-14-4-2-5-15-13;2*3-2(4,5)1(6)7/h2,4-5,12H,1,3,6-11H2;2*(H,6,7).
What are the key properties of 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 476.37 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154886902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).