2-ethoxy-4-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol;2,2,2-trifluoroacetic acid

C21H24F3N3O5 — CID 155853573

IUPAC2-ethoxy-4-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol;2,2,2-trifluoroacetic acid
SMILESCCOc1cc(CN2CCC3(COCc4cncnc43)C2)ccc1O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O3.C2HF3O2/c1-2-25-17-7-14(3-4-16(17)23)9-22-6-5-19(11-22)12-24-10-15-8-20-13-21-18(15)19;3-2(4,5)1(6)7/h3-4,7-8,13,23H,2,5-6,9-12H2,1H3;(H,6,7)
InChIKeyMWEXDCVPNGPLCR-UHFFFAOYSA-N
MW455.43 g/mol
LogP2.89
Rot. Bonds4

About 2-ethoxy-4-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol;2,2,2-trifluoroacetic acid

2-ethoxy-4-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol;2,2,2-trifluoroacetic acid (PubChem CID 155853573) has the molecular formula C21H24F3N3O5 and a molecular weight of 455.43 g/mol. Its IUPAC name is 2-ethoxy-4-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethoxy-4-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol;2,2,2-trifluoroacetic acid
PubChem CID155853573
Molecular FormulaC21H24F3N3O5
Molecular Weight455.43 g/mol
Exact Mass455.17
IUPAC Name2-ethoxy-4-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol;2,2,2-trifluoroacetic acid
SMILESCCOc1cc(CN2CCC3(COCc4cncnc43)C2)ccc1O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O3.C2HF3O2/c1-2-25-17-7-14(3-4-16(17)23)9-22-6-5-19(11-22)12-24-10-15-8-20-13-21-18(15)19;3-2(4,5)1(6)7/h3-4,7-8,13,23H,2,5-6,9-12H2,1H3;(H,6,7)
InChIKeyMWEXDCVPNGPLCR-UHFFFAOYSA-N
XLogP2.89
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1'-(2,3-dihydro-1H-inden-5-ylmethyl)-2-(4-methylpiperazin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid)
CID 155828058
1'-[(4-chlorophenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid
CID 155832043
4-nitro-3-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol
CID 131658871
N,N-dimethyl-1'-[(5-nitrothiophen-2-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155827973
2-(4-bromophenyl)-2-methyl-1-[(8R)-spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]propan-1-one
CID 124822235
1'-(cyclopropylmethyl)-2-morpholin-4-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid
CID 155859921
1'-[(3-methoxyphenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 131655121
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol
CID 1377058
2-[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]acetic acid
CID 28701059
1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 5180016
2-ethoxy-4-(piperazin-1-ylmethyl)phenol
CID 54914762
1'-[(4-methoxyphenyl)methyl]-2-morpholin-4-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];hydrochloride
CID 155831481

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethoxy-4-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol;2,2,2-trifluoroacetic acid (CID 155853573) is 2-ethoxy-4-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethoxy-4-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethoxy-4-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol;2,2,2-trifluoroacetic acid is CCOc1cc(CN2CCC3(COCc4cncnc43)C2)ccc1O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethoxy-4-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol;2,2,2-trifluoroacetic acid?
The InChIKey is MWEXDCVPNGPLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.C2HF3O2/c1-2-25-17-7-14(3-4-16(17)23)9-22-6-5-19(11-22)12-24-10-15-8-20-13-21-18(15)19;3-2(4,5)1(6)7/h3-4,7-8,13,23H,2,5-6,9-12H2,1H3;(H,6,7).
What are the key properties of 2-ethoxy-4-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol;2,2,2-trifluoroacetic acid?
2-ethoxy-4-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol;2,2,2-trifluoroacetic acid has a molecular weight of 455.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).