ethyl 1-[5-nitro-6-(N-pentan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylate

C23H31N5O4 — CID 91336843

IUPACethyl 1-[5-nitro-6-(N-pentan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCCC(C)N(c1ccccc1)c1ncnc(N2CCC(C(=O)OCC)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C23H31N5O4/c1-4-9-17(3)27(19-10-7-6-8-11-19)22-20(28(30)31)21(24-16-25-22)26-14-12-18(13-15-26)23(29)32-5-2/h6-8,10-11,16-18H,4-5,9,12-15H2,1-3H3
InChIKeyKVUIPZJKRNQJLS-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.49
Rot. Bonds9

About ethyl 1-[5-nitro-6-(N-pentan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[5-nitro-6-(N-pentan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 91336843) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is ethyl 1-[5-nitro-6-(N-pentan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-nitro-6-(N-pentan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID91336843
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Nameethyl 1-[5-nitro-6-(N-pentan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCCC(C)N(c1ccccc1)c1ncnc(N2CCC(C(=O)OCC)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C23H31N5O4/c1-4-9-17(3)27(19-10-7-6-8-11-19)22-20(28(30)31)21(24-16-25-22)26-14-12-18(13-15-26)23(29)32-5-2/h6-8,10-11,16-18H,4-5,9,12-15H2,1-3H3
InChIKeyKVUIPZJKRNQJLS-UHFFFAOYSA-N
XLogP4.49
TPSA101.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.49
H-Bond Donors ≤ 50
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-[N-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 67117437
ethyl 1-[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23493102
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494247
ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216475
ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216358
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494253
ethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 23478357
ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23492412
ethyl 1-[6-(6-chloro-3-phenylpyridazin-4-yl)oxy-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 6413176
ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494221

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-nitro-6-(N-pentan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-nitro-6-(N-pentan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylate (CID 91336843) is ethyl 1-[5-nitro-6-(N-pentan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-nitro-6-(N-pentan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-nitro-6-(N-pentan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylate is CCCC(C)N(c1ccccc1)c1ncnc(N2CCC(C(=O)OCC)CC2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 1-[5-nitro-6-(N-pentan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is KVUIPZJKRNQJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-4-9-17(3)27(19-10-7-6-8-11-19)22-20(28(30)31)21(24-16-25-22)26-14-12-18(13-15-26)23(29)32-5-2/h6-8,10-11,16-18H,4-5,9,12-15H2,1-3H3.
What are the key properties of ethyl 1-[5-nitro-6-(N-pentan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[5-nitro-6-(N-pentan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-nitro-6-(N-pentan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 91336843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).