N-ethyl-N-methyl-2-oxo-1'-pyrimidin-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid

C21H25F3N6O4 — CID 155831173

IUPACN-ethyl-N-methyl-2-oxo-1'-pyrimidin-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(C)C(=O)c1cn2c(nc1=O)C1(CCN(c3ncccn3)CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6O2.C2HF3O2/c1-3-23(2)16(27)14-13-25-12-7-19(17(25)22-15(14)26)5-10-24(11-6-19)18-20-8-4-9-21-18;3-2(4,5)1(6)7/h4,8-9,13H,3,5-7,10-12H2,1-2H3;(H,6,7)
InChIKeyYFFPHOCYUXJFOP-UHFFFAOYSA-N
MW482.46 g/mol
LogP1.70
Rot. Bonds3

About N-ethyl-N-methyl-2-oxo-1'-pyrimidin-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid

N-ethyl-N-methyl-2-oxo-1'-pyrimidin-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155831173) has the molecular formula C21H25F3N6O4 and a molecular weight of 482.46 g/mol. Its IUPAC name is N-ethyl-N-methyl-2-oxo-1'-pyrimidin-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-ethyl-N-methyl-2-oxo-1'-pyrimidin-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155831173
Molecular FormulaC21H25F3N6O4
Molecular Weight482.46 g/mol
Exact Mass482.19
IUPAC NameN-ethyl-N-methyl-2-oxo-1'-pyrimidin-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(C)C(=O)c1cn2c(nc1=O)C1(CCN(c3ncccn3)CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6O2.C2HF3O2/c1-3-23(2)16(27)14-13-25-12-7-19(17(25)22-15(14)26)5-10-24(11-6-19)18-20-8-4-9-21-18;3-2(4,5)1(6)7/h4,8-9,13H,3,5-7,10-12H2,1-2H3;(H,6,7)
InChIKeyYFFPHOCYUXJFOP-UHFFFAOYSA-N
XLogP1.70
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2,5-dimethyl-3-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 155839363
2-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155824750
2-phenyl-1-(2-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-5-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155836460
(2-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-5-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155851271
3-ethyl-13-pyrimidin-2-yl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 171673167
2-(1-pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 66879902
N-methyl-N-(pyridin-3-ylmethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 155828216
2-phenyl-N-(1'-pyrimidin-2-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)acetamide;2,2,2-trifluoroacetic acid
CID 155865896
2,4-dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 154885612
1-pyrimidin-2-yl-4-(trifluoromethyl)piperidin-4-ol
CID 126851853
(3S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 87937395
ethyl (3aR,8aR)-5-ethylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 155845369

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-2-oxo-1'-pyrimidin-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-ethyl-N-methyl-2-oxo-1'-pyrimidin-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155831173) is N-ethyl-N-methyl-2-oxo-1'-pyrimidin-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-ethyl-N-methyl-2-oxo-1'-pyrimidin-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-ethyl-N-methyl-2-oxo-1'-pyrimidin-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid is CCN(C)C(=O)c1cn2c(nc1=O)C1(CCN(c3ncccn3)CC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-ethyl-N-methyl-2-oxo-1'-pyrimidin-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YFFPHOCYUXJFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2.C2HF3O2/c1-3-23(2)16(27)14-13-25-12-7-19(17(25)22-15(14)26)5-10-24(11-6-19)18-20-8-4-9-21-18;3-2(4,5)1(6)7/h4,8-9,13H,3,5-7,10-12H2,1-2H3;(H,6,7).
What are the key properties of N-ethyl-N-methyl-2-oxo-1'-pyrimidin-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid?
N-ethyl-N-methyl-2-oxo-1'-pyrimidin-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 482.46 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-2-oxo-1'-pyrimidin-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).