9-(cyclopropylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C21H28F6N4O4 — CID 118746979

IUPAC9-(cyclopropylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(CC4CC4)CC3)CC2)nc1
InChIInChI=1S/C17H26N4.2C2HF3O2/c1-8-18-16(19-9-1)21-12-6-17(7-13-21)4-10-20(11-5-17)14-15-2-3-15;2*3-2(4,5)1(6)7/h1,8-9,15H,2-7,10-14H2;2*(H,6,7)
InChIKeyKLLQDAVQXAZRFN-UHFFFAOYSA-N
MW514.47 g/mol
LogP3.84
Rot. Bonds3

About 9-(cyclopropylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

9-(cyclopropylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746979) has the molecular formula C21H28F6N4O4 and a molecular weight of 514.47 g/mol. Its IUPAC name is 9-(cyclopropylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-(cyclopropylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746979
Molecular FormulaC21H28F6N4O4
Molecular Weight514.47 g/mol
Exact Mass514.20
IUPAC Name9-(cyclopropylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(CC4CC4)CC3)CC2)nc1
InChIInChI=1S/C17H26N4.2C2HF3O2/c1-8-18-16(19-9-1)21-12-6-17(7-13-21)4-10-20(11-5-17)14-15-2-3-15;2*3-2(4,5)1(6)7/h1,8-9,15H,2-7,10-14H2;2*(H,6,7)
InChIKeyKLLQDAVQXAZRFN-UHFFFAOYSA-N
XLogP3.84
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9-Methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118742210
9-Propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118742211
9-(Cyclopropylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane
CID 97370739
3,3,3-Trifluoro-1-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)propan-1-one
CID 97450502
2-Ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742463
N,N-dimethyl-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid
CID 118743208
N,N-dimethyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118743209
2-(Cyclopropylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118744014
2-(Cyclobutylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744978
8-(Oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745293
9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
9-(Oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745308

Frequently Asked Questions

What is the IUPAC name of 9-(cyclopropylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-(cyclopropylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118746979) is 9-(cyclopropylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-(cyclopropylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-(cyclopropylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(CC4CC4)CC3)CC2)nc1.
What is the InChIKey of 9-(cyclopropylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KLLQDAVQXAZRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4.2C2HF3O2/c1-8-18-16(19-9-1)21-12-6-17(7-13-21)4-10-20(11-5-17)14-15-2-3-15;2*3-2(4,5)1(6)7/h1,8-9,15H,2-7,10-14H2;2*(H,6,7).
What are the key properties of 9-(cyclopropylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
9-(cyclopropylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 514.47 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopropylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).