1-(3-bromophenyl)-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide

C18H20BrN5O2 — CID 122322579

IUPAC1-(3-bromophenyl)-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(C)c1ccnc(CNC(=O)C2CC(=O)N(c3cccc(Br)c3)C2)n1
InChIInChI=1S/C18H20BrN5O2/c1-23(2)16-6-7-20-15(22-16)10-21-18(26)12-8-17(25)24(11-12)14-5-3-4-13(19)9-14/h3-7,9,12H,8,10-11H2,1-2H3,(H,21,26)
InChIKeyKBAVDXRVFJMHFA-UHFFFAOYSA-N
MW418.30 g/mol
LogP1.97
Rot. Bonds5

About 1-(3-bromophenyl)-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide

1-(3-bromophenyl)-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 122322579) has the molecular formula C18H20BrN5O2 and a molecular weight of 418.30 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID122322579
Molecular FormulaC18H20BrN5O2
Molecular Weight418.30 g/mol
Exact Mass417.08
IUPAC Name1-(3-bromophenyl)-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(C)c1ccnc(CNC(=O)C2CC(=O)N(c3cccc(Br)c3)C2)n1
InChIInChI=1S/C18H20BrN5O2/c1-23(2)16-6-7-20-15(22-16)10-21-18(26)12-8-17(25)24(11-12)14-5-3-4-13(19)9-14/h3-7,9,12H,8,10-11H2,1-2H3,(H,21,26)
InChIKeyKBAVDXRVFJMHFA-UHFFFAOYSA-N
XLogP1.97
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 122322511
N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 122322510
1-(3-bromophenyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 42952883
1-(3-bromophenyl)-5-oxo-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 56557688
1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 46581216
1-(3-bromophenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 84503378
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46588771
1-(3-bromophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 55857863
1-(3-methoxyphenyl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 122318776
1-(3-bromophenyl)-5-oxo-N-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 42890520
1-(3-bromophenyl)-N-(2-fluoroethyl)-5-oxopyrrolidine-3-carboxamide
CID 119037342
1-(3-bromophenyl)-5-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 43058804

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 122322579) is 1-(3-bromophenyl)-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide is CN(C)c1ccnc(CNC(=O)C2CC(=O)N(c3cccc(Br)c3)C2)n1.
What is the InChIKey of 1-(3-bromophenyl)-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KBAVDXRVFJMHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O2/c1-23(2)16-6-7-20-15(22-16)10-21-18(26)12-8-17(25)24(11-12)14-5-3-4-13(19)9-14/h3-7,9,12H,8,10-11H2,1-2H3,(H,21,26).
What are the key properties of 1-(3-bromophenyl)-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
1-(3-bromophenyl)-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 418.30 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122322579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).