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;oxolane

C42H62FN9O8 — CID 158736836

IUPACtert-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;oxolane
SMILESC1CCOC1.CC.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccc(F)cc3)cn2)CC1.CON(C)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C20H23FN4O3.C16H25N5O4.C4H8O.C2H6/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;1-2-4-5-3-1;1-2/h4-7,12-13H,8-11H2,1-3H3;10-11H,6-9H2,1-5H3;1-4H2;1-2H3
InChIKeyILUATQYLOQIIGU-UHFFFAOYSA-N
MW840.01 g/mol
LogP5.89
Rot. Bonds6

About 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;oxolane

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;oxolane (PubChem CID 158736836) has the molecular formula C42H62FN9O8 and a molecular weight of 840.01 g/mol. Its IUPAC name is 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;oxolane.

Molecular Properties

Compound Nametert-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;oxolane
PubChem CID158736836
Molecular FormulaC42H62FN9O8
Molecular Weight840.01 g/mol
Exact Mass839.47
IUPAC Nametert-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;oxolane
SMILESC1CCOC1.CC.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccc(F)cc3)cn2)CC1.CON(C)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C20H23FN4O3.C16H25N5O4.C4H8O.C2H6/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;1-2-4-5-3-1;1-2/h4-7,12-13H,8-11H2,1-3H3;10-11H,6-9H2,1-5H3;1-4H2;1-2H3
InChIKeyILUATQYLOQIIGU-UHFFFAOYSA-N
XLogP5.89
TPSA172.96 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.01
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-(5-(4-fluorobenzoyl)pyrimidin-2-yl)piperazine-1-carboxylate
CID 118023371
ethyl 2-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate
CID 132045387
ethyl 2-[4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate
CID 138556912
Butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 163282231
tert-Butyl 4-{[(5-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}pyrimidin-2-yl)oxy]-methyl}piperidine-1-carboxylate
CID 25103602
Tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate
CID 118022456
Tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 155795254
Tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride
CID 157249731
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;methane;oxolane
CID 157610583
Tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;5-(2-phenylpropan-2-yl)-2-piperidin-1-ylpyrimidine;toluene;trimethylalumane
CID 158059736
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
Tert-butyl 4-[5-(4-methylbenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 158505508

Frequently Asked Questions

What is the IUPAC name of 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;oxolane?
The IUPAC name of 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;oxolane (CID 158736836) is 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;oxolane.
What is the SMILES notation for 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;oxolane?
The canonical SMILES for 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;oxolane is C1CCOC1.CC.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccc(F)cc3)cn2)CC1.CON(C)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.
What is the InChIKey of 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;oxolane?
The InChIKey is ILUATQYLOQIIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3.C16H25N5O4.C4H8O.C2H6/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;1-2-4-5-3-1;1-2/h4-7,12-13H,8-11H2,1-3H3;10-11H,6-9H2,1-5H3;1-4H2;1-2H3.
What are the key properties of 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;oxolane?
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;oxolane has a molecular weight of 840.01 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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;oxolane is sourced from PubChem (CID 158736836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).