N-(2-amino-2-oxoethyl)-1-[6-[(3-bromo-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide

C18H19BrFN7O4 — CID 3840242

IUPACN-(2-amino-2-oxoethyl)-1-[6-[(3-bromo-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)CNC(=O)C1CCCN1c1ncnc(NCc2ccc(F)c(Br)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H19BrFN7O4/c19-11-6-10(3-4-12(11)20)7-22-16-15(27(30)31)17(25-9-24-16)26-5-1-2-13(26)18(29)23-8-14(21)28/h3-4,6,9,13H,1-2,5,7-8H2,(H2,21,28)(H,23,29)(H,22,24,25)
InChIKeyROONLQTXYTUYAE-UHFFFAOYSA-N
MW496.30 g/mol
LogP1.47
Rot. Bonds8

About N-(2-amino-2-oxoethyl)-1-[6-[(3-bromo-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide

N-(2-amino-2-oxoethyl)-1-[6-[(3-bromo-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 3840242) has the molecular formula C18H19BrFN7O4 and a molecular weight of 496.30 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-1-[6-[(3-bromo-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-1-[6-[(3-bromo-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID3840242
Molecular FormulaC18H19BrFN7O4
Molecular Weight496.30 g/mol
Exact Mass495.07
IUPAC NameN-(2-amino-2-oxoethyl)-1-[6-[(3-bromo-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)CNC(=O)C1CCCN1c1ncnc(NCc2ccc(F)c(Br)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H19BrFN7O4/c19-11-6-10(3-4-12(11)20)7-22-16-15(27(30)31)17(25-9-24-16)26-5-1-2-13(26)18(29)23-8-14(21)28/h3-4,6,9,13H,1-2,5,7-8H2,(H2,21,28)(H,23,29)(H,22,24,25)
InChIKeyROONLQTXYTUYAE-UHFFFAOYSA-N
XLogP1.47
TPSA156.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.30
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-oxoethyl)-1-[6-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3859374
N-(2-amino-2-oxoethyl)-1-[6-(4-chloro-2-fluorophenoxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3727977
N-(2-amino-2-oxoethyl)-1-[6-(1,3-benzodioxol-5-yloxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 23959383
N-(2-amino-2-oxoethyl)-1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3779870
N-(2-amino-2-oxoethyl)-1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3809761
1-(6-hydrazinyl-5-nitropyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide
CID 80905129
N-(2-amino-2-oxoethyl)-1-[6-[4-(methoxymethyl)-1,3-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3403388
1-(6-amino-5-nitropyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide
CID 80806765
1-[6-[[4-(difluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 69377070
6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine
CID 23481020
1-[5-bromo-6-(2-hydroxyethylamino)pyrimidin-4-yl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide
CID 141187903
N-ethyl-5-nitro-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidin-4-amine
CID 80856674

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-1-[6-[(3-bromo-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-1-[6-[(3-bromo-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 3840242) is N-(2-amino-2-oxoethyl)-1-[6-[(3-bromo-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-1-[6-[(3-bromo-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-1-[6-[(3-bromo-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide is NC(=O)CNC(=O)C1CCCN1c1ncnc(NCc2ccc(F)c(Br)c2)c1[N+](=O)[O-].
What is the InChIKey of N-(2-amino-2-oxoethyl)-1-[6-[(3-bromo-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is ROONLQTXYTUYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN7O4/c19-11-6-10(3-4-12(11)20)7-22-16-15(27(30)31)17(25-9-24-16)26-5-1-2-13(26)18(29)23-8-14(21)28/h3-4,6,9,13H,1-2,5,7-8H2,(H2,21,28)(H,23,29)(H,22,24,25).
What are the key properties of N-(2-amino-2-oxoethyl)-1-[6-[(3-bromo-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
N-(2-amino-2-oxoethyl)-1-[6-[(3-bromo-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 496.30 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-1-[6-[(3-bromo-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 3840242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).