[6-tert-butyl-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyrimidin-5-ylmethanone

C21H26N4O — CID 171606770

IUPAC[6-tert-butyl-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyrimidin-5-ylmethanone
SMILESCC(C)(C)c1cc2c(c([C@@H]3CCCN3)c1)CN(C(=O)c1cncnc1)C2
InChIInChI=1S/C21H26N4O/c1-21(2,3)16-7-14-11-25(20(26)15-9-22-13-23-10-15)12-18(14)17(8-16)19-5-4-6-24-19/h7-10,13,19,24H,4-6,11-12H2,1-3H3/t19-/m0/s1
InChIKeyPFECTGBCICNANE-IBGZPJMESA-N
MW350.47 g/mol
LogP3.35
Rot. Bonds2

About [6-tert-butyl-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyrimidin-5-ylmethanone

[6-tert-butyl-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyrimidin-5-ylmethanone (PubChem CID 171606770) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is [6-tert-butyl-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name[6-tert-butyl-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyrimidin-5-ylmethanone
PubChem CID171606770
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name[6-tert-butyl-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyrimidin-5-ylmethanone
SMILESCC(C)(C)c1cc2c(c([C@@H]3CCCN3)c1)CN(C(=O)c1cncnc1)C2
InChIInChI=1S/C21H26N4O/c1-21(2,3)16-7-14-11-25(20(26)15-9-22-13-23-10-15)12-18(14)17(8-16)19-5-4-6-24-19/h7-10,13,19,24H,4-6,11-12H2,1-3H3/t19-/m0/s1
InChIKeyPFECTGBCICNANE-IBGZPJMESA-N
XLogP3.35
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-tert-butyl-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyrimidin-5-ylmethanone?
The IUPAC name of [6-tert-butyl-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyrimidin-5-ylmethanone (CID 171606770) is [6-tert-butyl-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyrimidin-5-ylmethanone.
What is the SMILES notation for [6-tert-butyl-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyrimidin-5-ylmethanone?
The canonical SMILES for [6-tert-butyl-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyrimidin-5-ylmethanone is CC(C)(C)c1cc2c(c([C@@H]3CCCN3)c1)CN(C(=O)c1cncnc1)C2.
What is the InChIKey of [6-tert-butyl-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyrimidin-5-ylmethanone?
The InChIKey is PFECTGBCICNANE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N4O/c1-21(2,3)16-7-14-11-25(20(26)15-9-22-13-23-10-15)12-18(14)17(8-16)19-5-4-6-24-19/h7-10,13,19,24H,4-6,11-12H2,1-3H3/t19-/m0/s1.
What are the key properties of [6-tert-butyl-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyrimidin-5-ylmethanone?
[6-tert-butyl-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyrimidin-5-ylmethanone has a molecular weight of 350.47 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-tert-butyl-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyrimidin-5-ylmethanone is sourced from PubChem (CID 171606770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).