2-tert-butyl-1'-[2-(2,2-difluorocyclopropyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one

C20H27F2N3O2 — CID 155501767

IUPAC2-tert-butyl-1'-[2-(2,2-difluorocyclopropyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)CC2CC2(F)F)CC1
InChIInChI=1S/C20H27F2N3O2/c1-18(2,3)17-23-15-13(16(27)24-17)4-5-19(15)6-8-25(9-7-19)14(26)10-12-11-20(12,21)22/h12H,4-11H2,1-3H3,(H,23,24,27)
InChIKeyZALJVKSHJRFOKZ-UHFFFAOYSA-N
MW379.45 g/mol
LogP2.92
Rot. Bonds2

About 2-tert-butyl-1'-[2-(2,2-difluorocyclopropyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one

2-tert-butyl-1'-[2-(2,2-difluorocyclopropyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (PubChem CID 155501767) has the molecular formula C20H27F2N3O2 and a molecular weight of 379.45 g/mol. Its IUPAC name is 2-tert-butyl-1'-[2-(2,2-difluorocyclopropyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-[2-(2,2-difluorocyclopropyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
PubChem CID155501767
Molecular FormulaC20H27F2N3O2
Molecular Weight379.45 g/mol
Exact Mass379.21
IUPAC Name2-tert-butyl-1'-[2-(2,2-difluorocyclopropyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)CC2CC2(F)F)CC1
InChIInChI=1S/C20H27F2N3O2/c1-18(2,3)17-23-15-13(16(27)24-17)4-5-19(15)6-8-25(9-7-19)14(26)10-12-11-20(12,21)22/h12H,4-11H2,1-3H3,(H,23,24,27)
InChIKeyZALJVKSHJRFOKZ-UHFFFAOYSA-N
XLogP2.92
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-[2-(2,2-difluorocyclopropyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-[2-(2,2-difluorocyclopropyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (CID 155501767) is 2-tert-butyl-1'-[2-(2,2-difluorocyclopropyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-[2-(2,2-difluorocyclopropyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-[2-(2,2-difluorocyclopropyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is CC(C)(C)c1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)CC2CC2(F)F)CC1.
What is the InChIKey of 2-tert-butyl-1'-[2-(2,2-difluorocyclopropyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The InChIKey is ZALJVKSHJRFOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N3O2/c1-18(2,3)17-23-15-13(16(27)24-17)4-5-19(15)6-8-25(9-7-19)14(26)10-12-11-20(12,21)22/h12H,4-11H2,1-3H3,(H,23,24,27).
What are the key properties of 2-tert-butyl-1'-[2-(2,2-difluorocyclopropyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
2-tert-butyl-1'-[2-(2,2-difluorocyclopropyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one has a molecular weight of 379.45 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-[2-(2,2-difluorocyclopropyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is sourced from PubChem (CID 155501767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).