[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate

C13H10ClN5O7 — CID 4969079

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESNc1c(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H10ClN5O7/c14-5-1-2-6(7(3-5)19(24)25)16-8(20)4-26-12(22)10-9(15)11(21)18-13(23)17-10/h1-3H,4,15H2,(H,16,20)(H2,17,18,21,23)
InChIKeyZHTYUIUWSMGYAI-UHFFFAOYSA-N
MW383.70 g/mol
LogP0.00
Rot. Bonds5

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 4969079) has the molecular formula C13H10ClN5O7 and a molecular weight of 383.70 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID4969079
Molecular FormulaC13H10ClN5O7
Molecular Weight383.70 g/mol
Exact Mass383.03
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESNc1c(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H10ClN5O7/c14-5-1-2-6(7(3-5)19(24)25)16-8(20)4-26-12(22)10-9(15)11(21)18-13(23)17-10/h1-3H,4,15H2,(H,16,20)(H2,17,18,21,23)
InChIKeyZHTYUIUWSMGYAI-UHFFFAOYSA-N
XLogP0.00
TPSA190.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.70
LogP ≤ 50.00
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 4969079) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate is Nc1c(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])[nH]c(=O)[nH]c1=O.
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is ZHTYUIUWSMGYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O7/c14-5-1-2-6(7(3-5)19(24)25)16-8(20)4-26-12(22)10-9(15)11(21)18-13(23)17-10/h1-3H,4,15H2,(H,16,20)(H2,17,18,21,23).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 383.70 g/mol, XLogP of 0.00, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 4969079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).