N-(2-amino-2-oxoethyl)-1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide

C23H30N8O5 — CID 3809761

IUPACN-(2-amino-2-oxoethyl)-1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1N1CCN(c2ncnc(N3CCCC3C(=O)NCC(N)=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C23H30N8O5/c1-2-36-18-8-4-3-6-16(18)28-10-12-29(13-11-28)21-20(31(34)35)22(27-15-26-21)30-9-5-7-17(30)23(33)25-14-19(24)32/h3-4,6,8,15,17H,2,5,7,9-14H2,1H3,(H2,24,32)(H,25,33)
InChIKeySCBHVGBEBUBMLN-UHFFFAOYSA-N
MW498.54 g/mol
LogP0.68
Rot. Bonds9

About N-(2-amino-2-oxoethyl)-1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide

N-(2-amino-2-oxoethyl)-1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 3809761) has the molecular formula C23H30N8O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID3809761
Molecular FormulaC23H30N8O5
Molecular Weight498.54 g/mol
Exact Mass498.23
IUPAC NameN-(2-amino-2-oxoethyl)-1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1N1CCN(c2ncnc(N3CCCC3C(=O)NCC(N)=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C23H30N8O5/c1-2-36-18-8-4-3-6-16(18)28-10-12-29(13-11-28)21-20(31(34)35)22(27-15-26-21)30-9-5-7-17(30)23(33)25-14-19(24)32/h3-4,6,8,15,17H,2,5,7,9-14H2,1H3,(H2,24,32)(H,25,33)
InChIKeySCBHVGBEBUBMLN-UHFFFAOYSA-N
XLogP0.68
TPSA160.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(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-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3859374
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-[(3-bromo-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3840242
1-(6-amino-5-nitropyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide
CID 80806765
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
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494247
1-(6-hydrazinyl-5-nitropyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide
CID 80905129
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494409
ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23492412
4-ethoxy-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 22537250

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 3809761) is N-(2-amino-2-oxoethyl)-1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide is CCOc1ccccc1N1CCN(c2ncnc(N3CCCC3C(=O)NCC(N)=O)c2[N+](=O)[O-])CC1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is SCBHVGBEBUBMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O5/c1-2-36-18-8-4-3-6-16(18)28-10-12-29(13-11-28)21-20(31(34)35)22(27-15-26-21)30-9-5-7-17(30)23(33)25-14-19(24)32/h3-4,6,8,15,17H,2,5,7,9-14H2,1H3,(H2,24,32)(H,25,33).
What are the key properties of N-(2-amino-2-oxoethyl)-1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
N-(2-amino-2-oxoethyl)-1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 498.54 g/mol, XLogP of 0.68, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 3809761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).