ethyl 4-[[6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-yl]amino]benzoate

C17H16N6O4 — CID 7585658

IUPACethyl 4-[[6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C)nc(-n3cc([N+](=O)[O-])cn3)n2)cc1
InChIInChI=1S/C17H16N6O4/c1-3-27-16(24)12-4-6-13(7-5-12)20-15-8-11(2)19-17(21-15)22-10-14(9-18-22)23(25)26/h4-10H,3H2,1-2H3,(H,19,20,21)
InChIKeyVYQLQTFUKSMNLZ-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.80
Rot. Bonds6

About ethyl 4-[[6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-yl]amino]benzoate

ethyl 4-[[6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-yl]amino]benzoate (PubChem CID 7585658) has the molecular formula C17H16N6O4 and a molecular weight of 368.35 g/mol. Its IUPAC name is ethyl 4-[[6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-yl]amino]benzoate
PubChem CID7585658
Molecular FormulaC17H16N6O4
Molecular Weight368.35 g/mol
Exact Mass368.12
IUPAC Nameethyl 4-[[6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C)nc(-n3cc([N+](=O)[O-])cn3)n2)cc1
InChIInChI=1S/C17H16N6O4/c1-3-27-16(24)12-4-6-13(7-5-12)20-15-8-11(2)19-17(21-15)22-10-14(9-18-22)23(25)26/h4-10H,3H2,1-2H3,(H,19,20,21)
InChIKeyVYQLQTFUKSMNLZ-UHFFFAOYSA-N
XLogP2.80
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

ethyl 4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 659609
ethyl 4-[[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112926026
ethyl 4-(2-amino-4-nitroanilino)benzoate
CID 54442063
ethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112907661
ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112929119
ethyl 4-(2-cyano-4-nitroanilino)benzoate
CID 17221346
ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877726
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
ethyl 4-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate
CID 112913096
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3,5-dinitrobenzamide
CID 121090446
ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 84570884

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-yl]amino]benzoate (CID 7585658) is ethyl 4-[[6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(C)nc(-n3cc([N+](=O)[O-])cn3)n2)cc1.
What is the InChIKey of ethyl 4-[[6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is VYQLQTFUKSMNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O4/c1-3-27-16(24)12-4-6-13(7-5-12)20-15-8-11(2)19-17(21-15)22-10-14(9-18-22)23(25)26/h4-10H,3H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 4-[[6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 368.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 7585658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).