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

C21H25BrN6O2 — CID 122319995

IUPAC1-(3-bromophenyl)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(C)c1nc(N2CCCC2)ncc1NC(=O)C1CC(=O)N(c2cccc(Br)c2)C1
InChIInChI=1S/C21H25BrN6O2/c1-26(2)19-17(12-23-21(25-19)27-8-3-4-9-27)24-20(30)14-10-18(29)28(13-14)16-7-5-6-15(22)11-16/h5-7,11-12,14H,3-4,8-10,13H2,1-2H3,(H,24,30)
InChIKeyIYWOWBIFSGKOFF-UHFFFAOYSA-N
MW473.38 g/mol
LogP2.90
Rot. Bonds5

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

1-(3-bromophenyl)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 122319995) has the molecular formula C21H25BrN6O2 and a molecular weight of 473.38 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID122319995
Molecular FormulaC21H25BrN6O2
Molecular Weight473.38 g/mol
Exact Mass472.12
IUPAC Name1-(3-bromophenyl)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(C)c1nc(N2CCCC2)ncc1NC(=O)C1CC(=O)N(c2cccc(Br)c2)C1
InChIInChI=1S/C21H25BrN6O2/c1-26(2)19-17(12-23-21(25-19)27-8-3-4-9-27)24-20(30)14-10-18(29)28(13-14)16-7-5-6-15(22)11-16/h5-7,11-12,14H,3-4,8-10,13H2,1-2H3,(H,24,30)
InChIKeyIYWOWBIFSGKOFF-UHFFFAOYSA-N
XLogP2.90
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2,4-bis(dimethylamino)pyrimidin-5-yl]-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 122319738
N-[4-(dimethylamino)-2-methoxypyrimidin-5-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 122319413
1-(3-bromophenyl)-5-oxo-N-quinolin-8-ylpyrrolidine-3-carboxamide
CID 46581777
1-(3-bromophenyl)-5-oxo-N-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 42890520
1-(3-bromophenyl)-N-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42952948
(3S)-1-(3-bromophenyl)-N-(5-bromo-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 52636988
1-(3-bromophenyl)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42952988
1-(3-bromophenyl)-N-(6-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 42952846
N-(4-acetamidophenyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55578437
1-(3-bromophenyl)-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 122322579
1-(3-bromophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42952985
1-(3-bromophenyl)-4-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 122332847

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-5-oxopyrrolidine-3-carboxamide (CID 122319995) is 1-(3-bromophenyl)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-5-oxopyrrolidine-3-carboxamide is CN(C)c1nc(N2CCCC2)ncc1NC(=O)C1CC(=O)N(c2cccc(Br)c2)C1.
What is the InChIKey of 1-(3-bromophenyl)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IYWOWBIFSGKOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN6O2/c1-26(2)19-17(12-23-21(25-19)27-8-3-4-9-27)24-20(30)14-10-18(29)28(13-14)16-7-5-6-15(22)11-16/h5-7,11-12,14H,3-4,8-10,13H2,1-2H3,(H,24,30).
What are the key properties of 1-(3-bromophenyl)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-5-oxopyrrolidine-3-carboxamide?
1-(3-bromophenyl)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 473.38 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122319995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).