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

C22H26F3N3O3 — CID 118744873

IUPAC1'-(2-methylpropyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCC2(COCc3cnc(-c4ccccc4)nc32)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O.C2HF3O2/c1-15(2)11-23-9-8-20(13-23)14-24-12-17-10-21-19(22-18(17)20)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,10,15H,8-9,11-14H2,1-2H3;(H,6,7)
InChIKeyMPPYKDKISTYPEC-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.91
Rot. Bonds3

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

1'-(2-methylpropyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid (PubChem CID 118744873) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 1'-(2-methylpropyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-(2-methylpropyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid
PubChem CID118744873
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Name1'-(2-methylpropyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCC2(COCc3cnc(-c4ccccc4)nc32)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O.C2HF3O2/c1-15(2)11-23-9-8-20(13-23)14-24-12-17-10-21-19(22-18(17)20)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,10,15H,8-9,11-14H2,1-2H3;(H,6,7)
InChIKeyMPPYKDKISTYPEC-UHFFFAOYSA-N
XLogP3.91
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-methylpropyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-(2-methylpropyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid (CID 118744873) is 1'-(2-methylpropyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-(2-methylpropyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-(2-methylpropyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid is CC(C)CN1CCC2(COCc3cnc(-c4ccccc4)nc32)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-(2-methylpropyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The InChIKey is MPPYKDKISTYPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O.C2HF3O2/c1-15(2)11-23-9-8-20(13-23)14-24-12-17-10-21-19(22-18(17)20)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,10,15H,8-9,11-14H2,1-2H3;(H,6,7).
What are the key properties of 1'-(2-methylpropyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
1'-(2-methylpropyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid has a molecular weight of 437.46 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-methylpropyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).