ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

C14H21N5O4 — CID 23487096

IUPACethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCNc1ncnc(N2CCC(C(=O)OCC)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N5O4/c1-3-15-12-11(19(21)22)13(17-9-16-12)18-7-5-10(6-8-18)14(20)23-4-2/h9-10H,3-8H2,1-2H3,(H,15,16,17)
InChIKeyGDPQJIROCXCKKF-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.60
Rot. Bonds6

About ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 23487096) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID23487096
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Nameethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCNc1ncnc(N2CCC(C(=O)OCC)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N5O4/c1-3-15-12-11(19(21)22)13(17-9-16-12)18-7-5-10(6-8-18)14(20)23-4-2/h9-10H,3-8H2,1-2H3,(H,15,16,17)
InChIKeyGDPQJIROCXCKKF-UHFFFAOYSA-N
XLogP1.60
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.60
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

ethyl 1-[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494177
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494247
ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23485455
N-ethyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23487085
ethyl 1-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 23494134
ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494253
ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23492412
ethyl 1-[6-(3-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216559
ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216475
N-ethyl-5-nitro-6-(4-propan-2-ylpiperidin-1-yl)pyrimidin-4-amine
CID 103504662
ethyl 1-[6-[[2-(difluoromethoxy)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 3332009

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (CID 23487096) is ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is CCNc1ncnc(N2CCC(C(=O)OCC)CC2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is GDPQJIROCXCKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-3-15-12-11(19(21)22)13(17-9-16-12)18-7-5-10(6-8-18)14(20)23-4-2/h9-10H,3-8H2,1-2H3,(H,15,16,17).
What are the key properties of ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 23487096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).