N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-nitrobenzamide

C21H21N5O6 — CID 4847794

IUPACN-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-nitrobenzamide
SMILESCOCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cccc([N+](=O)[O-])c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H21N5O6/c1-32-11-10-24-18(22)17(19(27)23-21(24)29)25(13-14-6-3-2-4-7-14)20(28)15-8-5-9-16(12-15)26(30)31/h2-9,12H,10-11,13,22H2,1H3,(H,23,27,29)
InChIKeyCYJXYNKMRCMOSO-UHFFFAOYSA-N
MW439.43 g/mol
LogP1.52
Rot. Bonds8

About N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-nitrobenzamide

N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-nitrobenzamide (PubChem CID 4847794) has the molecular formula C21H21N5O6 and a molecular weight of 439.43 g/mol. Its IUPAC name is N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-nitrobenzamide
PubChem CID4847794
Molecular FormulaC21H21N5O6
Molecular Weight439.43 g/mol
Exact Mass439.15
IUPAC NameN-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-nitrobenzamide
SMILESCOCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cccc([N+](=O)[O-])c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H21N5O6/c1-32-11-10-24-18(22)17(19(27)23-21(24)29)25(13-14-6-3-2-4-7-14)20(28)15-8-5-9-16(12-15)26(30)31/h2-9,12H,10-11,13,22H2,1H3,(H,23,27,29)
InChIKeyCYJXYNKMRCMOSO-UHFFFAOYSA-N
XLogP1.52
TPSA153.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 51.52
H-Bond Donors ≤ 52
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-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-methyl-3-nitrobenzamide
CID 26118483
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-nitrobenzamide
CID 43000040
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-(pyrimidin-2-ylamino)benzamide
CID 25333279
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-1,3-benzothiazole-6-carboxamide
CID 16548940
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-(difluoromethoxy)-3-methoxybenzamide
CID 26118391
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-(cyclopropanecarbonylamino)benzamide
CID 55335336
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2,5-difluorobenzamide
CID 55375335
6-amino-5-[benzyl-[2-(4-nitrophenyl)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 55851918
(E)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-phenylprop-2-enamide
CID 7998169
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzylpentanamide
CID 31301943
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(2,4-dioxo-1H-quinazolin-3-yl)acetamide
CID 55600439
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(1-methylpyrazol-3-yl)acetamide
CID 166207619

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-nitrobenzamide?
The IUPAC name of N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-nitrobenzamide (CID 4847794) is N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-nitrobenzamide.
What is the SMILES notation for N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-nitrobenzamide?
The canonical SMILES for N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-nitrobenzamide is COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cccc([N+](=O)[O-])c2)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-nitrobenzamide?
The InChIKey is CYJXYNKMRCMOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6/c1-32-11-10-24-18(22)17(19(27)23-21(24)29)25(13-14-6-3-2-4-7-14)20(28)15-8-5-9-16(12-15)26(30)31/h2-9,12H,10-11,13,22H2,1H3,(H,23,27,29).
What are the key properties of N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-nitrobenzamide?
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-nitrobenzamide has a molecular weight of 439.43 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-nitrobenzamide is sourced from PubChem (CID 4847794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).