2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)acetamide

C20H25N5O5 — CID 83280069

IUPAC2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)acetamide
SMILESCCN1C(=O)NC(c2cccc([N+](=O)[O-])c2)C2=C1CN(CC(=O)NCC(C)C)C2=O
InChIInChI=1S/C20H25N5O5/c1-4-24-15-10-23(11-16(26)21-9-12(2)3)19(27)17(15)18(22-20(24)28)13-6-5-7-14(8-13)25(29)30/h5-8,12,18H,4,9-11H2,1-3H3,(H,21,26)(H,22,28)
InChIKeyRWHOBEUVBPHEOV-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.55
Rot. Bonds7

About 2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)acetamide

2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)acetamide (PubChem CID 83280069) has the molecular formula C20H25N5O5 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)acetamide
PubChem CID83280069
Molecular FormulaC20H25N5O5
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Name2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)acetamide
SMILESCCN1C(=O)NC(c2cccc([N+](=O)[O-])c2)C2=C1CN(CC(=O)NCC(C)C)C2=O
InChIInChI=1S/C20H25N5O5/c1-4-24-15-10-23(11-16(26)21-9-12(2)3)19(27)17(15)18(22-20(24)28)13-6-5-7-14(8-13)25(29)30/h5-8,12,18H,4,9-11H2,1-3H3,(H,21,26)(H,22,28)
InChIKeyRWHOBEUVBPHEOV-UHFFFAOYSA-N
XLogP1.55
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(dimethylamino)ethyl]-2-[(4R)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 93134371
(6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 1480723
3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 3758611
2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 42818681
N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 93134931
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376
2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-prop-2-enylacetamide
CID 93004549
2-(1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide
CID 42873721
ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
CID 4973031
(4S)-1-ethyl-6-(2-morpholin-4-yl-2-oxoethyl)-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93134939
(2R)-2-[(4S)-1-ethyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-2-phenylacetamide
CID 93134662
(4R)-6-(4-ethylphenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7348344

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)acetamide (CID 83280069) is 2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)acetamide is CCN1C(=O)NC(c2cccc([N+](=O)[O-])c2)C2=C1CN(CC(=O)NCC(C)C)C2=O.
What is the InChIKey of 2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is RWHOBEUVBPHEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5/c1-4-24-15-10-23(11-16(26)21-9-12(2)3)19(27)17(15)18(22-20(24)28)13-6-5-7-14(8-13)25(29)30/h5-8,12,18H,4,9-11H2,1-3H3,(H,21,26)(H,22,28).
What are the key properties of 2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)acetamide?
2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 415.45 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 83280069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).