N-(2-amino-2-oxoethyl)-1-[6-(1,3-benzodioxol-5-yloxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide

C18H18N6O7 — CID 23959383

IUPACN-(2-amino-2-oxoethyl)-1-[6-(1,3-benzodioxol-5-yloxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)CNC(=O)C1CCCN1c1ncnc(Oc2ccc3c(c2)OCO3)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N6O7/c19-14(25)7-20-17(26)11-2-1-5-23(11)16-15(24(27)28)18(22-8-21-16)31-10-3-4-12-13(6-10)30-9-29-12/h3-4,6,8,11H,1-2,5,7,9H2,(H2,19,25)(H,20,26)
InChIKeyFPWZNHHSMOAFFJ-UHFFFAOYSA-N
MW430.38 g/mol
LogP0.48
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-1-[6-(1,3-benzodioxol-5-yloxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide

N-(2-amino-2-oxoethyl)-1-[6-(1,3-benzodioxol-5-yloxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 23959383) has the molecular formula C18H18N6O7 and a molecular weight of 430.38 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-1-[6-(1,3-benzodioxol-5-yloxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-1-[6-(1,3-benzodioxol-5-yloxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID23959383
Molecular FormulaC18H18N6O7
Molecular Weight430.38 g/mol
Exact Mass430.12
IUPAC NameN-(2-amino-2-oxoethyl)-1-[6-(1,3-benzodioxol-5-yloxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)CNC(=O)C1CCCN1c1ncnc(Oc2ccc3c(c2)OCO3)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N6O7/c19-14(25)7-20-17(26)11-2-1-5-23(11)16-15(24(27)28)18(22-8-21-16)31-10-3-4-12-13(6-10)30-9-29-12/h3-4,6,8,11H,1-2,5,7,9H2,(H2,19,25)(H,20,26)
InChIKeyFPWZNHHSMOAFFJ-UHFFFAOYSA-N
XLogP0.48
TPSA172.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 50.48
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'}

Analyze N-(2-amino-2-oxoethyl)-1-[6-(1,3-benzodioxol-5-yloxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3779870
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
N-(2-amino-2-oxoethyl)-1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3809761
N-(2-amino-2-oxoethyl)-1-[6-[(3-bromo-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3840242
N-(2-amino-2-oxoethyl)-1-[6-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3859374
1-(6-amino-5-nitropyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide
CID 80806765
1-(6-hydrazinyl-5-nitropyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide
CID 80905129
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
CID 23479295
ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23480585
ethyl 1-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494222
1-[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-formylpyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 144695994

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-1-[6-(1,3-benzodioxol-5-yloxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-1-[6-(1,3-benzodioxol-5-yloxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 23959383) is N-(2-amino-2-oxoethyl)-1-[6-(1,3-benzodioxol-5-yloxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-1-[6-(1,3-benzodioxol-5-yloxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-1-[6-(1,3-benzodioxol-5-yloxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide is NC(=O)CNC(=O)C1CCCN1c1ncnc(Oc2ccc3c(c2)OCO3)c1[N+](=O)[O-].
What is the InChIKey of N-(2-amino-2-oxoethyl)-1-[6-(1,3-benzodioxol-5-yloxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is FPWZNHHSMOAFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O7/c19-14(25)7-20-17(26)11-2-1-5-23(11)16-15(24(27)28)18(22-8-21-16)31-10-3-4-12-13(6-10)30-9-29-12/h3-4,6,8,11H,1-2,5,7,9H2,(H2,19,25)(H,20,26).
What are the key properties of N-(2-amino-2-oxoethyl)-1-[6-(1,3-benzodioxol-5-yloxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
N-(2-amino-2-oxoethyl)-1-[6-(1,3-benzodioxol-5-yloxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 430.38 g/mol, XLogP of 0.48, 7 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-(1,3-benzodioxol-5-yloxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23959383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).