ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

C18H19Cl2N5O4 — CID 23485455

IUPACethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Nc3ccc(Cl)c(Cl)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H19Cl2N5O4/c1-2-29-18(26)11-5-7-24(8-6-11)17-15(25(27)28)16(21-10-22-17)23-12-3-4-13(19)14(20)9-12/h3-4,9-11H,2,5-8H2,1H3,(H,21,22,23)
InChIKeyKDDQNQNFZKVZJS-UHFFFAOYSA-N
MW440.29 g/mol
LogP4.21
Rot. Bonds6

About ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 23485455) has the molecular formula C18H19Cl2N5O4 and a molecular weight of 440.29 g/mol. Its IUPAC name is ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID23485455
Molecular FormulaC18H19Cl2N5O4
Molecular Weight440.29 g/mol
Exact Mass439.08
IUPAC Nameethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Nc3ccc(Cl)c(Cl)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H19Cl2N5O4/c1-2-29-18(26)11-5-7-24(8-6-11)17-15(25(27)28)16(21-10-22-17)23-12-3-4-13(19)14(20)9-12/h3-4,9-11H,2,5-8H2,1H3,(H,21,22,23)
InChIKeyKDDQNQNFZKVZJS-UHFFFAOYSA-N
XLogP4.21
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 54.21
H-Bond Donors ≤ 51
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

4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216475
ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494253
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23485427
ethyl 1-[6-(3-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216559
ethyl 1-[5-nitro-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 58711902
1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22529010
ethyl 1-[6-[3-methyl-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216502
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494247
ethyl 1-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494222
ethyl 1-[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494177

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (CID 23485455) is ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(Nc3ccc(Cl)c(Cl)c3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is KDDQNQNFZKVZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N5O4/c1-2-29-18(26)11-5-7-24(8-6-11)17-15(25(27)28)16(21-10-22-17)23-12-3-4-13(19)14(20)9-12/h3-4,9-11H,2,5-8H2,1H3,(H,21,22,23).
What are the key properties of ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 440.29 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 23485455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).