1'-methyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid

C19H20F3N3O3 — CID 118743564

IUPAC1'-methyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESCN1CCC2(COCc3cnc(-c4ccccc4)nc32)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N3O.C2HF3O2/c1-20-8-7-17(11-20)12-21-10-14-9-18-16(19-15(14)17)13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,9H,7-8,10-12H2,1H3;(H,6,7)
InChIKeyBIZKWVNSBULQRR-UHFFFAOYSA-N
MW395.38 g/mol
LogP2.88
Rot. Bonds1

About 1'-methyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid

1'-methyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid (PubChem CID 118743564) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is 1'-methyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-methyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid
PubChem CID118743564
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Name1'-methyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESCN1CCC2(COCc3cnc(-c4ccccc4)nc32)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N3O.C2HF3O2/c1-20-8-7-17(11-20)12-21-10-14-9-18-16(19-15(14)17)13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,9H,7-8,10-12H2,1H3;(H,6,7)
InChIKeyBIZKWVNSBULQRR-UHFFFAOYSA-N
XLogP2.88
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-methyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-methyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid (CID 118743564) is 1'-methyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-methyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-methyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid is CN1CCC2(COCc3cnc(-c4ccccc4)nc32)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-methyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The InChIKey is BIZKWVNSBULQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O.C2HF3O2/c1-20-8-7-17(11-20)12-21-10-14-9-18-16(19-15(14)17)13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,9H,7-8,10-12H2,1H3;(H,6,7).
What are the key properties of 1'-methyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
1'-methyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid has a molecular weight of 395.38 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).