2-(4-bromophenyl)-2-methyl-1-[(8R)-spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]propan-1-one

C20H22BrN3O2 — CID 124822235

IUPAC2-(4-bromophenyl)-2-methyl-1-[(8R)-spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]propan-1-one
SMILESCC(C)(C(=O)N1CC[C@@]2(COCc3cncnc32)C1)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O2/c1-19(2,15-3-5-16(21)6-4-15)18(25)24-8-7-20(11-24)12-26-10-14-9-22-13-23-17(14)20/h3-6,9,13H,7-8,10-12H2,1-2H3/t20-/m0/s1
InChIKeyPJSDPWRBBFDKRG-FQEVSTJZSA-N
MW416.32 g/mol
LogP3.22
Rot. Bonds2

About 2-(4-bromophenyl)-2-methyl-1-[(8R)-spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]propan-1-one

2-(4-bromophenyl)-2-methyl-1-[(8R)-spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]propan-1-one (PubChem CID 124822235) has the molecular formula C20H22BrN3O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-methyl-1-[(8R)-spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-methyl-1-[(8R)-spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]propan-1-one
PubChem CID124822235
Molecular FormulaC20H22BrN3O2
Molecular Weight416.32 g/mol
Exact Mass415.09
IUPAC Name2-(4-bromophenyl)-2-methyl-1-[(8R)-spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]propan-1-one
SMILESCC(C)(C(=O)N1CC[C@@]2(COCc3cncnc32)C1)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O2/c1-19(2,15-3-5-16(21)6-4-15)18(25)24-8-7-20(11-24)12-26-10-14-9-22-13-23-17(14)20/h3-6,9,13H,7-8,10-12H2,1-2H3/t20-/m0/s1
InChIKeyPJSDPWRBBFDKRG-FQEVSTJZSA-N
XLogP3.22
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-methyl-1-[(8R)-spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]propan-1-one?
The IUPAC name of 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) is 2-(4-bromophenyl)-2-methyl-1-[(8R)-spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]propan-1-one.
What is the SMILES notation for 2-(4-bromophenyl)-2-methyl-1-[(8R)-spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]propan-1-one?
The canonical SMILES for 2-(4-bromophenyl)-2-methyl-1-[(8R)-spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]propan-1-one is CC(C)(C(=O)N1CC[C@@]2(COCc3cncnc32)C1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-methyl-1-[(8R)-spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]propan-1-one?
The InChIKey is PJSDPWRBBFDKRG-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22BrN3O2/c1-19(2,15-3-5-16(21)6-4-15)18(25)24-8-7-20(11-24)12-26-10-14-9-22-13-23-17(14)20/h3-6,9,13H,7-8,10-12H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-(4-bromophenyl)-2-methyl-1-[(8R)-spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]propan-1-one?
2-(4-bromophenyl)-2-methyl-1-[(8R)-spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]propan-1-one has a molecular weight of 416.32 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-methyl-1-[(8R)-spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]propan-1-one is sourced from PubChem (CID 124822235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).