ethyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate

C18H28N6O5 — CID 23492587

IUPACethyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(N3CCN(CCO)CC3)c2[N+](=O)[O-])C1
InChIInChI=1S/C18H28N6O5/c1-2-29-18(26)14-4-3-5-23(12-14)17-15(24(27)28)16(19-13-20-17)22-8-6-21(7-9-22)10-11-25/h13-14,25H,2-12H2,1H3
InChIKeyCSBCQVZTGDQUFY-UHFFFAOYSA-N
MW408.46 g/mol
LogP0.28
Rot. Bonds7

About ethyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate

ethyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 23492587) has the molecular formula C18H28N6O5 and a molecular weight of 408.46 g/mol. Its IUPAC name is ethyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID23492587
Molecular FormulaC18H28N6O5
Molecular Weight408.46 g/mol
Exact Mass408.21
IUPAC Nameethyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(N3CCN(CCO)CC3)c2[N+](=O)[O-])C1
InChIInChI=1S/C18H28N6O5/c1-2-29-18(26)14-4-3-5-23(12-14)17-15(24(27)28)16(19-13-20-17)22-8-6-21(7-9-22)10-11-25/h13-14,25H,2-12H2,1H3
InChIKeyCSBCQVZTGDQUFY-UHFFFAOYSA-N
XLogP0.28
TPSA125.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 23487299
methyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23492722
ethyl 1-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494405
ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
CID 19137273
ethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494308
4-[[6-(3-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494413
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494409
ethyl 1-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 23489899
ethyl 1-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494372
ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23492412
ethyl 1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494297
ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23480585

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate (CID 23492587) is ethyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ncnc(N3CCN(CCO)CC3)c2[N+](=O)[O-])C1.
What is the InChIKey of ethyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is CSBCQVZTGDQUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O5/c1-2-29-18(26)14-4-3-5-23(12-14)17-15(24(27)28)16(19-13-20-17)22-8-6-21(7-9-22)10-11-25/h13-14,25H,2-12H2,1H3.
What are the key properties of ethyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?
ethyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 0.28, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 23492587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).