N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbutanamide

C22H28FN5O2 — CID 110088818

IUPACN-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbutanamide
SMILESCCCC(=O)N(C)Cc1nc(C2CC(=O)N(c3ccc(F)cc3)C2)cc(N(C)C)n1
InChIInChI=1S/C22H28FN5O2/c1-5-6-21(29)27(4)14-19-24-18(12-20(25-19)26(2)3)15-11-22(30)28(13-15)17-9-7-16(23)8-10-17/h7-10,12,15H,5-6,11,13-14H2,1-4H3
InChIKeyDJEBTWOYKPVPJG-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.96
Rot. Bonds7

About N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbutanamide

N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbutanamide (PubChem CID 110088818) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbutanamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbutanamide
PubChem CID110088818
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC NameN-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbutanamide
SMILESCCCC(=O)N(C)Cc1nc(C2CC(=O)N(c3ccc(F)cc3)C2)cc(N(C)C)n1
InChIInChI=1S/C22H28FN5O2/c1-5-6-21(29)27(4)14-19-24-18(12-20(25-19)26(2)3)15-11-22(30)28(13-15)17-9-7-16(23)8-10-17/h7-10,12,15H,5-6,11,13-14H2,1-4H3
InChIKeyDJEBTWOYKPVPJG-UHFFFAOYSA-N
XLogP2.96
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbutanamide?
The IUPAC name of N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbutanamide (CID 110088818) is N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbutanamide.
What is the SMILES notation for N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbutanamide?
The canonical SMILES for N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbutanamide is CCCC(=O)N(C)Cc1nc(C2CC(=O)N(c3ccc(F)cc3)C2)cc(N(C)C)n1.
What is the InChIKey of N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbutanamide?
The InChIKey is DJEBTWOYKPVPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-5-6-21(29)27(4)14-19-24-18(12-20(25-19)26(2)3)15-11-22(30)28(13-15)17-9-7-16(23)8-10-17/h7-10,12,15H,5-6,11,13-14H2,1-4H3.
What are the key properties of N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbutanamide?
N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbutanamide has a molecular weight of 413.50 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbutanamide is sourced from PubChem (CID 110088818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).