sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethane;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;piperidine;hydroxide;hydrochloride

C86H133Cl2FN21NaO20 — CID 158212034

IUPACsodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethane;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;piperidine;hydroxide;hydrochloride
SMILESC1CCNCC1.C1CCOC1.CC.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccc(F)cc3)cn2)CC1.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.CNOC.CON(C)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.Cl.[Na+].[OH-]
InChIInChI=1S/C20H23FN4O3.C16H25N5O4.C16H24N4O4.C14H20N4O4.C7H7ClN2O2.C5H11N.C4H8O.C2H7NO.C2H6.ClH.Na.H2O/c1-20(2,3)28-19(27)25-10-8-24(9-11-25)18-22-12-15(13-23-18)17(26)14-4-6-16(21)7-5-14;1-16(2,3)25-15(23)21-8-6-20(7-9-21)14-17-10-12(11-18-14)13(22)19(4)24-5;1-5-23-13(21)12-10-17-14(18-11-12)19-6-8-20(9-7-19)15(22)24-16(2,3)4;1-14(2,3)22-13(21)18-6-4-17(5-7-18)12-15-8-10(9-16-12)11(19)20;1-2-12-6(11)5-3-9-7(8)10-4-5;1-2-4-6-5-3-1;1-2-4-5-3-1;1-3-4-2;1-2;;;/h4-7,12-13H,8-11H2,1-3H3;10-11H,6-9H2,1-5H3;10-11H,5-9H2,1-4H3;8-9H,4-7H2,1-3H3,(H,19,20);3-4H,2H2,1H3;6H,1-5H2;1-4H2;3H,1-2H3;1-2H3;1H;;1H2/q;;;;;;;;;;+1;/p-1
InChIKeyBTQQFCFWKUAOGR-UHFFFAOYSA-M
MW1894.03 g/mol
LogP7.92
Rot. Bonds14

About sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethane;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;piperidine;hydroxide;hydrochloride

sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethane;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;piperidine;hydroxide;hydrochloride (PubChem CID 158212034) has the molecular formula C86H133Cl2FN21NaO20 and a molecular weight of 1894.03 g/mol. Its IUPAC name is sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethane;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;piperidine;hydroxide;hydrochloride.

Molecular Properties

Compound Namesodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethane;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;piperidine;hydroxide;hydrochloride
PubChem CID158212034
Molecular FormulaC86H133Cl2FN21NaO20
Molecular Weight1894.03 g/mol
Exact Mass1891.93
IUPAC Namesodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethane;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;piperidine;hydroxide;hydrochloride
SMILESC1CCNCC1.C1CCOC1.CC.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccc(F)cc3)cn2)CC1.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.CNOC.CON(C)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.Cl.[Na+].[OH-]
InChIInChI=1S/C20H23FN4O3.C16H25N5O4.C16H24N4O4.C14H20N4O4.C7H7ClN2O2.C5H11N.C4H8O.C2H7NO.C2H6.ClH.Na.H2O/c1-20(2,3)28-19(27)25-10-8-24(9-11-25)18-22-12-15(13-23-18)17(26)14-4-6-16(21)7-5-14;1-16(2,3)25-15(23)21-8-6-20(7-9-21)14-17-10-12(11-18-14)13(22)19(4)24-5;1-5-23-13(21)12-10-17-14(18-11-12)19-6-8-20(9-7-19)15(22)24-16(2,3)4;1-14(2,3)22-13(21)18-6-4-17(5-7-18)12-15-8-10(9-16-12)11(19)20;1-2-12-6(11)5-3-9-7(8)10-4-5;1-2-4-6-5-3-1;1-2-4-5-3-1;1-3-4-2;1-2;;;/h4-7,12-13H,8-11H2,1-3H3;10-11H,6-9H2,1-5H3;10-11H,5-9H2,1-4H3;8-9H,4-7H2,1-3H3,(H,19,20);3-4H,2H2,1H3;6H,1-5H2;1-4H2;3H,1-2H3;1-2H3;1H;;1H2/q;;;;;;;;;;+1;/p-1
InChIKeyBTQQFCFWKUAOGR-UHFFFAOYSA-M
XLogP7.92
TPSA469.05 Ų
H-Bond Donors3
H-Bond Acceptors35
Rotatable Bonds14
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001894.03
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethane;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;piperidine;hydroxide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethane;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;piperidine;hydroxide;hydrochloride?
The IUPAC name of sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethane;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;piperidine;hydroxide;hydrochloride (CID 158212034) is sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethane;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;piperidine;hydroxide;hydrochloride.
What is the SMILES notation for sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethane;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;piperidine;hydroxide;hydrochloride?
The canonical SMILES for sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethane;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;piperidine;hydroxide;hydrochloride is C1CCNCC1.C1CCOC1.CC.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccc(F)cc3)cn2)CC1.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.CNOC.CON(C)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.Cl.[Na+].[OH-].
What is the InChIKey of sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethane;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;piperidine;hydroxide;hydrochloride?
The InChIKey is BTQQFCFWKUAOGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23FN4O3.C16H25N5O4.C16H24N4O4.C14H20N4O4.C7H7ClN2O2.C5H11N.C4H8O.C2H7NO.C2H6.ClH.Na.H2O/c1-20(2,3)28-19(27)25-10-8-24(9-11-25)18-22-12-15(13-23-18)17(26)14-4-6-16(21)7-5-14;1-16(2,3)25-15(23)21-8-6-20(7-9-21)14-17-10-12(11-18-14)13(22)19(4)24-5;1-5-23-13(21)12-10-17-14(18-11-12)19-6-8-20(9-7-19)15(22)24-16(2,3)4;1-14(2,3)22-13(21)18-6-4-17(5-7-18)12-15-8-10(9-16-12)11(19)20;1-2-12-6(11)5-3-9-7(8)10-4-5;1-2-4-6-5-3-1;1-2-4-5-3-1;1-3-4-2;1-2;;;/h4-7,12-13H,8-11H2,1-3H3;10-11H,6-9H2,1-5H3;10-11H,5-9H2,1-4H3;8-9H,4-7H2,1-3H3,(H,19,20);3-4H,2H2,1H3;6H,1-5H2;1-4H2;3H,1-2H3;1-2H3;1H;;1H2/q;;;;;;;;;;+1;/p-1.
What are the key properties of sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethane;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;piperidine;hydroxide;hydrochloride?
sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethane;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;piperidine;hydroxide;hydrochloride has a molecular weight of 1894.03 g/mol, XLogP of 7.92, 14 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethane;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;piperidine;hydroxide;hydrochloride is sourced from PubChem (CID 158212034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).