1-(cyclopropylmethyl)-2-(methoxymethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H30F6N4O5 — CID 155825144

IUPAC1-(cyclopropylmethyl)-2-(methoxymethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CCC2(CCN(c3ncccn3)CC2)N1CC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O.2C2HF3O2/c1-23-14-16-5-6-18(22(16)13-15-3-4-15)7-11-21(12-8-18)17-19-9-2-10-20-17;2*3-2(4,5)1(6)7/h2,9-10,15-16H,3-8,11-14H2,1H3;2*(H,6,7)
InChIKeyRYNYPGNZIDHFAR-UHFFFAOYSA-N
MW544.49 g/mol
LogP3.60
Rot. Bonds5

About 1-(cyclopropylmethyl)-2-(methoxymethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

1-(cyclopropylmethyl)-2-(methoxymethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825144) has the molecular formula C22H30F6N4O5 and a molecular weight of 544.49 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-(methoxymethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-(methoxymethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825144
Molecular FormulaC22H30F6N4O5
Molecular Weight544.49 g/mol
Exact Mass544.21
IUPAC Name1-(cyclopropylmethyl)-2-(methoxymethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CCC2(CCN(c3ncccn3)CC2)N1CC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O.2C2HF3O2/c1-23-14-16-5-6-18(22(16)13-15-3-4-15)7-11-21(12-8-18)17-19-9-2-10-20-17;2*3-2(4,5)1(6)7/h2,9-10,15-16H,3-8,11-14H2,1H3;2*(H,6,7)
InChIKeyRYNYPGNZIDHFAR-UHFFFAOYSA-N
XLogP3.60
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-(Cyclopropylmethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 118746091
1-(3-Methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742706
1-(2-Methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742720
8-Cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743445
8-Ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743453
2-Methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743458
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
8-(2-Methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746393
2-(Cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746684
(2S)-1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
CID 97476385
(2R)-1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
CID 97476386

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-(methoxymethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(cyclopropylmethyl)-2-(methoxymethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155825144) is 1-(cyclopropylmethyl)-2-(methoxymethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(cyclopropylmethyl)-2-(methoxymethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(cyclopropylmethyl)-2-(methoxymethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is COCC1CCC2(CCN(c3ncccn3)CC2)N1CC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethyl)-2-(methoxymethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RYNYPGNZIDHFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.2C2HF3O2/c1-23-14-16-5-6-18(22(16)13-15-3-4-15)7-11-21(12-8-18)17-19-9-2-10-20-17;2*3-2(4,5)1(6)7/h2,9-10,15-16H,3-8,11-14H2,1H3;2*(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-2-(methoxymethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
1-(cyclopropylmethyl)-2-(methoxymethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.49 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-(methoxymethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).