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

C22H24F3N3O3 — CID 118743561

IUPAC1'-(cyclopropylmethyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2ncc3c(n2)C2(CCN(CC4CC4)C2)COC3)cc1
InChIInChI=1S/C20H23N3O.C2HF3O2/c1-2-4-16(5-3-1)19-21-10-17-12-24-14-20(18(17)22-19)8-9-23(13-20)11-15-6-7-15;3-2(4,5)1(6)7/h1-5,10,15H,6-9,11-14H2;(H,6,7)
InChIKeyMKBVVLMBQMOUSA-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.66
Rot. Bonds3

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

1'-(cyclopropylmethyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid (PubChem CID 118743561) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is 1'-(cyclopropylmethyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-(cyclopropylmethyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid
PubChem CID118743561
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name1'-(cyclopropylmethyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2ncc3c(n2)C2(CCN(CC4CC4)C2)COC3)cc1
InChIInChI=1S/C20H23N3O.C2HF3O2/c1-2-4-16(5-3-1)19-21-10-17-12-24-14-20(18(17)22-19)8-9-23(13-20)11-15-6-7-15;3-2(4,5)1(6)7/h1-5,10,15H,6-9,11-14H2;(H,6,7)
InChIKeyMKBVVLMBQMOUSA-UHFFFAOYSA-N
XLogP3.66
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropylmethyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-(cyclopropylmethyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid (CID 118743561) is 1'-(cyclopropylmethyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-(cyclopropylmethyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-(cyclopropylmethyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(-c2ncc3c(n2)C2(CCN(CC4CC4)C2)COC3)cc1.
What is the InChIKey of 1'-(cyclopropylmethyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The InChIKey is MKBVVLMBQMOUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O.C2HF3O2/c1-2-4-16(5-3-1)19-21-10-17-12-24-14-20(18(17)22-19)8-9-23(13-20)11-15-6-7-15;3-2(4,5)1(6)7/h1-5,10,15H,6-9,11-14H2;(H,6,7).
What are the key properties of 1'-(cyclopropylmethyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
1'-(cyclopropylmethyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid has a molecular weight of 435.45 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropylmethyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).