ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;piperidine

C28H42ClN7O6 — CID 158802860

IUPACethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;piperidine
SMILESC1CCNCC1.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C16H24N4O4.C7H7ClN2O2.C5H11N/c1-5-23-13(21)12-10-17-14(18-11-12)19-6-8-20(9-7-19)15(22)24-16(2,3)4;1-2-12-6(11)5-3-9-7(8)10-4-5;1-2-4-6-5-3-1/h10-11H,5-9H2,1-4H3;3-4H,2H2,1H3;6H,1-5H2
InChIKeyITSBIGVSNJAXIY-UHFFFAOYSA-N
MW608.14 g/mol
LogP3.78
Rot. Bonds5

About ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;piperidine

ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;piperidine (PubChem CID 158802860) has the molecular formula C28H42ClN7O6 and a molecular weight of 608.14 g/mol. Its IUPAC name is ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;piperidine.

Molecular Properties

Compound Nameethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;piperidine
PubChem CID158802860
Molecular FormulaC28H42ClN7O6
Molecular Weight608.14 g/mol
Exact Mass607.29
IUPAC Nameethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;piperidine
SMILESC1CCNCC1.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C16H24N4O4.C7H7ClN2O2.C5H11N/c1-5-23-13(21)12-10-17-14(18-11-12)19-6-8-20(9-7-19)15(22)24-16(2,3)4;1-2-12-6(11)5-3-9-7(8)10-4-5;1-2-4-6-5-3-1/h10-11H,5-9H2,1-4H3;3-4H,2H2,1H3;6H,1-5H2
InChIKeyITSBIGVSNJAXIY-UHFFFAOYSA-N
XLogP3.78
TPSA148.97 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.14
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;piperidine?
The IUPAC name of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;piperidine (CID 158802860) is ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;piperidine.
What is the SMILES notation for ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;piperidine?
The canonical SMILES for ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;piperidine is C1CCNCC1.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.
What is the InChIKey of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;piperidine?
The InChIKey is ITSBIGVSNJAXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4.C7H7ClN2O2.C5H11N/c1-5-23-13(21)12-10-17-14(18-11-12)19-6-8-20(9-7-19)15(22)24-16(2,3)4;1-2-12-6(11)5-3-9-7(8)10-4-5;1-2-4-6-5-3-1/h10-11H,5-9H2,1-4H3;3-4H,2H2,1H3;6H,1-5H2.
What are the key properties of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;piperidine?
ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;piperidine has a molecular weight of 608.14 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;piperidine is sourced from PubChem (CID 158802860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).