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

C17H26N6O5 — CID 23492722

IUPACmethyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncnc(N3CCN(CCO)CC3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N6O5/c1-28-17(25)13-2-4-21(5-3-13)15-14(23(26)27)16(19-12-18-15)22-8-6-20(7-9-22)10-11-24/h12-13,24H,2-11H2,1H3
InChIKeyDGUQAMBQEAWARK-UHFFFAOYSA-N
MW394.43 g/mol
LogP-0.11
Rot. Bonds6

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

methyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 23492722) has the molecular formula C17H26N6O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID23492722
Molecular FormulaC17H26N6O5
Molecular Weight394.43 g/mol
Exact Mass394.20
IUPAC Namemethyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncnc(N3CCN(CCO)CC3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N6O5/c1-28-17(25)13-2-4-21(5-3-13)15-14(23(26)27)16(19-12-18-15)22-8-6-20(7-9-22)10-11-24/h12-13,24H,2-11H2,1H3
InChIKeyDGUQAMBQEAWARK-UHFFFAOYSA-N
XLogP-0.11
TPSA125.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 5-0.11
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'}

Analyze methyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23492587
methyl 1-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 23487634
methyl 1-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 22534674
methyl 1-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 22527757
ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23492412
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
2-[4-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492642
methyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 22538532
methyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 22529128
2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492602
2-[4-[6-(2-bromoanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492632
ethyl 1-[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23493102

Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (CID 23492722) is methyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ncnc(N3CCN(CCO)CC3)c2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is DGUQAMBQEAWARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O5/c1-28-17(25)13-2-4-21(5-3-13)15-14(23(26)27)16(19-12-18-15)22-8-6-20(7-9-22)10-11-24/h12-13,24H,2-11H2,1H3.
What are the key properties of methyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
methyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 394.43 g/mol, XLogP of -0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 23492722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).