benzyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-chloro-3-methylphenyl)-1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carboxylate

C31H33ClN6O2 — CID 142099644

IUPACbenzyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-chloro-3-methylphenyl)-1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2nc(C3CCN(C(=O)OCc4ccccc4)CC3)n(CC3CC3)c2-c2ccnc(N)n2)ccc1Cl
InChIInChI=1S/C31H33ClN6O2/c1-20-17-24(9-10-25(20)32)27-28(26-11-14-34-30(33)35-26)38(18-21-7-8-21)29(36-27)23-12-15-37(16-13-23)31(39)40-19-22-5-3-2-4-6-22/h2-6,9-11,14,17,21,23H,7-8,12-13,15-16,18-19H2,1H3,(H2,33,34,35)
InChIKeyRLIMOFDVIQEHQV-UHFFFAOYSA-N
MW557.10 g/mol
LogP6.48
Rot. Bonds7

About benzyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-chloro-3-methylphenyl)-1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carboxylate

benzyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-chloro-3-methylphenyl)-1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 142099644) has the molecular formula C31H33ClN6O2 and a molecular weight of 557.10 g/mol. Its IUPAC name is benzyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-chloro-3-methylphenyl)-1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-chloro-3-methylphenyl)-1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carboxylate
PubChem CID142099644
Molecular FormulaC31H33ClN6O2
Molecular Weight557.10 g/mol
Exact Mass556.24
IUPAC Namebenzyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-chloro-3-methylphenyl)-1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2nc(C3CCN(C(=O)OCc4ccccc4)CC3)n(CC3CC3)c2-c2ccnc(N)n2)ccc1Cl
InChIInChI=1S/C31H33ClN6O2/c1-20-17-24(9-10-25(20)32)27-28(26-11-14-34-30(33)35-26)38(18-21-7-8-21)29(36-27)23-12-15-37(16-13-23)31(39)40-19-22-5-3-2-4-6-22/h2-6,9-11,14,17,21,23H,7-8,12-13,15-16,18-19H2,1H3,(H2,33,34,35)
InChIKeyRLIMOFDVIQEHQV-UHFFFAOYSA-N
XLogP6.48
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.10
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 10770417
benzyl 3-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 11705985
benzyl 4-[(2-acetylbenzimidazol-1-yl)methyl]piperidine-1-carboxylate
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CID 42609369
benzyl 4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxylate
CID 67438660
ethyl 4-(3-phenyl-1-phenylmethoxypyrazol-4-yl)piperidine-1-carboxylate
CID 46204855
benzyl (3R)-3-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate
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CID 77454626
benzyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate
CID 70119450
benzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate
CID 130472322
benzyl 4-[(5-bromo-2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 166624826
benzyl 4-[(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-chloro-3-methylphenyl)-1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-chloro-3-methylphenyl)-1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carboxylate (CID 142099644) is benzyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-chloro-3-methylphenyl)-1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-chloro-3-methylphenyl)-1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-chloro-3-methylphenyl)-1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carboxylate is Cc1cc(-c2nc(C3CCN(C(=O)OCc4ccccc4)CC3)n(CC3CC3)c2-c2ccnc(N)n2)ccc1Cl.
What is the InChIKey of benzyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-chloro-3-methylphenyl)-1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is RLIMOFDVIQEHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O2/c1-20-17-24(9-10-25(20)32)27-28(26-11-14-34-30(33)35-26)38(18-21-7-8-21)29(36-27)23-12-15-37(16-13-23)31(39)40-19-22-5-3-2-4-6-22/h2-6,9-11,14,17,21,23H,7-8,12-13,15-16,18-19H2,1H3,(H2,33,34,35).
What are the key properties of benzyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-chloro-3-methylphenyl)-1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carboxylate?
benzyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-chloro-3-methylphenyl)-1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 557.10 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-chloro-3-methylphenyl)-1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142099644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).