(1-methylimidazol-2-yl)-(1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl)methanone;2,2,2-trifluoroacetic acid

C17H19F3N6O3 — CID 118744478

IUPAC(1-methylimidazol-2-yl)-(1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1C(=O)N1CCC2(CCN2c2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N6O.C2HF3O2/c1-19-10-7-16-12(19)13(22)20-8-3-15(11-20)4-9-21(15)14-17-5-2-6-18-14;3-2(4,5)1(6)7/h2,5-7,10H,3-4,8-9,11H2,1H3;(H,6,7)
InChIKeyNTLYRKJHVDHPCD-UHFFFAOYSA-N
MW412.37 g/mol
LogP1.34
Rot. Bonds2

About (1-methylimidazol-2-yl)-(1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl)methanone;2,2,2-trifluoroacetic acid

(1-methylimidazol-2-yl)-(1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118744478) has the molecular formula C17H19F3N6O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)-(1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)-(1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118744478
Molecular FormulaC17H19F3N6O3
Molecular Weight412.37 g/mol
Exact Mass412.15
IUPAC Name(1-methylimidazol-2-yl)-(1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1C(=O)N1CCC2(CCN2c2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N6O.C2HF3O2/c1-19-10-7-16-12(19)13(22)20-8-3-15(11-20)4-9-21(15)14-17-5-2-6-18-14;3-2(4,5)1(6)7/h2,5-7,10H,3-4,8-9,11H2,1H3;(H,6,7)
InChIKeyNTLYRKJHVDHPCD-UHFFFAOYSA-N
XLogP1.34
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)-(1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-methylimidazol-2-yl)-(1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl)methanone;2,2,2-trifluoroacetic acid (CID 118744478) is (1-methylimidazol-2-yl)-(1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-methylimidazol-2-yl)-(1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-methylimidazol-2-yl)-(1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl)methanone;2,2,2-trifluoroacetic acid is Cn1ccnc1C(=O)N1CCC2(CCN2c2ncccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (1-methylimidazol-2-yl)-(1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is NTLYRKJHVDHPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O.C2HF3O2/c1-19-10-7-16-12(19)13(22)20-8-3-15(11-20)4-9-21(15)14-17-5-2-6-18-14;3-2(4,5)1(6)7/h2,5-7,10H,3-4,8-9,11H2,1H3;(H,6,7).
What are the key properties of (1-methylimidazol-2-yl)-(1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl)methanone;2,2,2-trifluoroacetic acid?
(1-methylimidazol-2-yl)-(1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 412.37 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)-(1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).