tert-butyl 4-[2-(4-chlorophenyl)-4-pyrimidin-2-yl-1H-imidazol-5-yl]piperidine-1-carboxylate;2-[2-(4-chlorophenyl)-5-piperidin-4-yl-1H-imidazol-4-yl]pyrimidine

C41H44Cl2N10O2 — CID 89485984

IUPACtert-butyl 4-[2-(4-chlorophenyl)-4-pyrimidin-2-yl-1H-imidazol-5-yl]piperidine-1-carboxylate;2-[2-(4-chlorophenyl)-5-piperidin-4-yl-1H-imidazol-4-yl]pyrimidine
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]c(-c3ccc(Cl)cc3)nc2-c2ncccn2)CC1.Clc1ccc(-c2nc(-c3ncccn3)c(C3CCNCC3)[nH]2)cc1
InChIInChI=1S/C23H26ClN5O2.C18H18ClN5/c1-23(2,3)31-22(30)29-13-9-15(10-14-29)18-19(21-25-11-4-12-26-21)28-20(27-18)16-5-7-17(24)8-6-16;19-14-4-2-13(3-5-14)17-23-15(12-6-10-20-11-7-12)16(24-17)18-21-8-1-9-22-18/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,27,28);1-5,8-9,12,20H,6-7,10-11H2,(H,23,24)
InChIKeyVYGZRJDMRGWAAS-UHFFFAOYSA-N
MW779.78 g/mol
LogP8.96
Rot. Bonds6

About tert-butyl 4-[2-(4-chlorophenyl)-4-pyrimidin-2-yl-1H-imidazol-5-yl]piperidine-1-carboxylate;2-[2-(4-chlorophenyl)-5-piperidin-4-yl-1H-imidazol-4-yl]pyrimidine

tert-butyl 4-[2-(4-chlorophenyl)-4-pyrimidin-2-yl-1H-imidazol-5-yl]piperidine-1-carboxylate;2-[2-(4-chlorophenyl)-5-piperidin-4-yl-1H-imidazol-4-yl]pyrimidine (PubChem CID 89485984) has the molecular formula C41H44Cl2N10O2 and a molecular weight of 779.78 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-chlorophenyl)-4-pyrimidin-2-yl-1H-imidazol-5-yl]piperidine-1-carboxylate;2-[2-(4-chlorophenyl)-5-piperidin-4-yl-1H-imidazol-4-yl]pyrimidine.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-chlorophenyl)-4-pyrimidin-2-yl-1H-imidazol-5-yl]piperidine-1-carboxylate;2-[2-(4-chlorophenyl)-5-piperidin-4-yl-1H-imidazol-4-yl]pyrimidine
PubChem CID89485984
Molecular FormulaC41H44Cl2N10O2
Molecular Weight779.78 g/mol
Exact Mass778.30
IUPAC Nametert-butyl 4-[2-(4-chlorophenyl)-4-pyrimidin-2-yl-1H-imidazol-5-yl]piperidine-1-carboxylate;2-[2-(4-chlorophenyl)-5-piperidin-4-yl-1H-imidazol-4-yl]pyrimidine
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]c(-c3ccc(Cl)cc3)nc2-c2ncccn2)CC1.Clc1ccc(-c2nc(-c3ncccn3)c(C3CCNCC3)[nH]2)cc1
InChIInChI=1S/C23H26ClN5O2.C18H18ClN5/c1-23(2,3)31-22(30)29-13-9-15(10-14-29)18-19(21-25-11-4-12-26-21)28-20(27-18)16-5-7-17(24)8-6-16;19-14-4-2-13(3-5-14)17-23-15(12-6-10-20-11-7-12)16(24-17)18-21-8-1-9-22-18/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,27,28);1-5,8-9,12,20H,6-7,10-11H2,(H,23,24)
InChIKeyVYGZRJDMRGWAAS-UHFFFAOYSA-N
XLogP8.96
TPSA150.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.78
LogP ≤ 58.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-chlorophenyl)-4-pyrimidin-2-yl-1H-imidazol-5-yl]piperidine-1-carboxylate;2-[2-(4-chlorophenyl)-5-piperidin-4-yl-1H-imidazol-4-yl]pyrimidine?
The IUPAC name of tert-butyl 4-[2-(4-chlorophenyl)-4-pyrimidin-2-yl-1H-imidazol-5-yl]piperidine-1-carboxylate;2-[2-(4-chlorophenyl)-5-piperidin-4-yl-1H-imidazol-4-yl]pyrimidine (CID 89485984) is tert-butyl 4-[2-(4-chlorophenyl)-4-pyrimidin-2-yl-1H-imidazol-5-yl]piperidine-1-carboxylate;2-[2-(4-chlorophenyl)-5-piperidin-4-yl-1H-imidazol-4-yl]pyrimidine.
What is the SMILES notation for tert-butyl 4-[2-(4-chlorophenyl)-4-pyrimidin-2-yl-1H-imidazol-5-yl]piperidine-1-carboxylate;2-[2-(4-chlorophenyl)-5-piperidin-4-yl-1H-imidazol-4-yl]pyrimidine?
The canonical SMILES for tert-butyl 4-[2-(4-chlorophenyl)-4-pyrimidin-2-yl-1H-imidazol-5-yl]piperidine-1-carboxylate;2-[2-(4-chlorophenyl)-5-piperidin-4-yl-1H-imidazol-4-yl]pyrimidine is CC(C)(C)OC(=O)N1CCC(c2[nH]c(-c3ccc(Cl)cc3)nc2-c2ncccn2)CC1.Clc1ccc(-c2nc(-c3ncccn3)c(C3CCNCC3)[nH]2)cc1.
What is the InChIKey of tert-butyl 4-[2-(4-chlorophenyl)-4-pyrimidin-2-yl-1H-imidazol-5-yl]piperidine-1-carboxylate;2-[2-(4-chlorophenyl)-5-piperidin-4-yl-1H-imidazol-4-yl]pyrimidine?
The InChIKey is VYGZRJDMRGWAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2.C18H18ClN5/c1-23(2,3)31-22(30)29-13-9-15(10-14-29)18-19(21-25-11-4-12-26-21)28-20(27-18)16-5-7-17(24)8-6-16;19-14-4-2-13(3-5-14)17-23-15(12-6-10-20-11-7-12)16(24-17)18-21-8-1-9-22-18/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,27,28);1-5,8-9,12,20H,6-7,10-11H2,(H,23,24).
What are the key properties of tert-butyl 4-[2-(4-chlorophenyl)-4-pyrimidin-2-yl-1H-imidazol-5-yl]piperidine-1-carboxylate;2-[2-(4-chlorophenyl)-5-piperidin-4-yl-1H-imidazol-4-yl]pyrimidine?
tert-butyl 4-[2-(4-chlorophenyl)-4-pyrimidin-2-yl-1H-imidazol-5-yl]piperidine-1-carboxylate;2-[2-(4-chlorophenyl)-5-piperidin-4-yl-1H-imidazol-4-yl]pyrimidine has a molecular weight of 779.78 g/mol, XLogP of 8.96, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-chlorophenyl)-4-pyrimidin-2-yl-1H-imidazol-5-yl]piperidine-1-carboxylate;2-[2-(4-chlorophenyl)-5-piperidin-4-yl-1H-imidazol-4-yl]pyrimidine is sourced from PubChem (CID 89485984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).