[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[2-[4-[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]pyrimidin-5-yl]benzoate

C38H48N2O4 — CID 22846707

IUPAC[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[2-[4-[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]pyrimidin-5-yl]benzoate
SMILESCC(C)C1CC[C@@H](C)CC1OC(=O)c1ccc(-c2cnc(-c3ccc(C(=O)OC4C[C@H](C)CCC4C(C)C)cc3)nc2)cc1
InChIInChI=1S/C38H48N2O4/c1-23(2)32-17-7-25(5)19-34(32)43-37(41)29-13-9-27(10-14-29)31-21-39-36(40-22-31)28-11-15-30(16-12-28)38(42)44-35-20-26(6)8-18-33(35)24(3)4/h9-16,21-26,32-35H,7-8,17-20H2,1-6H3/t25-,26-,32?,33?,34?,35?/m1/s1
InChIKeyZXBQZFDHCGDRAI-REWMVTORSA-N
MW596.81 g/mol
LogP9.05
Rot. Bonds8

About [(5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[2-[4-[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]pyrimidin-5-yl]benzoate

[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[2-[4-[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]pyrimidin-5-yl]benzoate (PubChem CID 22846707) has the molecular formula C38H48N2O4 and a molecular weight of 596.81 g/mol. Its IUPAC name is [(5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[2-[4-[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]pyrimidin-5-yl]benzoate.

Molecular Properties

Compound Name[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[2-[4-[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]pyrimidin-5-yl]benzoate
PubChem CID22846707
Molecular FormulaC38H48N2O4
Molecular Weight596.81 g/mol
Exact Mass596.36
IUPAC Name[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[2-[4-[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]pyrimidin-5-yl]benzoate
SMILESCC(C)C1CC[C@@H](C)CC1OC(=O)c1ccc(-c2cnc(-c3ccc(C(=O)OC4C[C@H](C)CCC4C(C)C)cc3)nc2)cc1
InChIInChI=1S/C38H48N2O4/c1-23(2)32-17-7-25(5)19-34(32)43-37(41)29-13-9-27(10-14-29)31-21-39-36(40-22-31)28-11-15-30(16-12-28)38(42)44-35-20-26(6)8-18-33(35)24(3)4/h9-16,21-26,32-35H,7-8,17-20H2,1-6H3/t25-,26-,32?,33?,34?,35?/m1/s1
InChIKeyZXBQZFDHCGDRAI-REWMVTORSA-N
XLogP9.05
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.81
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[2-[4-[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]pyrimidin-5-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 6-bromopyridine-3-carboxylate
CID 66462192
5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate
CID 11885671
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 10891437
(5-methyl-2-propan-2-ylcyclohexyl) 4-cyanobenzoate
CID 14380212
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate
CID 101433355
(5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate
CID 146222715
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate
CID 102461215
[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-(2-methylprop-2-enoxy)benzoate
CID 58453526
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11894330

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[2-[4-[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]pyrimidin-5-yl]benzoate?
The IUPAC name of [(5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[2-[4-[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]pyrimidin-5-yl]benzoate (CID 22846707) is [(5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[2-[4-[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]pyrimidin-5-yl]benzoate.
What is the SMILES notation for [(5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[2-[4-[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]pyrimidin-5-yl]benzoate?
The canonical SMILES for [(5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[2-[4-[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]pyrimidin-5-yl]benzoate is CC(C)C1CC[C@@H](C)CC1OC(=O)c1ccc(-c2cnc(-c3ccc(C(=O)OC4C[C@H](C)CCC4C(C)C)cc3)nc2)cc1.
What is the InChIKey of [(5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[2-[4-[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]pyrimidin-5-yl]benzoate?
The InChIKey is ZXBQZFDHCGDRAI-REWMVTORSA-N. The full InChI is InChI=1S/C38H48N2O4/c1-23(2)32-17-7-25(5)19-34(32)43-37(41)29-13-9-27(10-14-29)31-21-39-36(40-22-31)28-11-15-30(16-12-28)38(42)44-35-20-26(6)8-18-33(35)24(3)4/h9-16,21-26,32-35H,7-8,17-20H2,1-6H3/t25-,26-,32?,33?,34?,35?/m1/s1.
What are the key properties of [(5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[2-[4-[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]pyrimidin-5-yl]benzoate?
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[2-[4-[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]pyrimidin-5-yl]benzoate has a molecular weight of 596.81 g/mol, XLogP of 9.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[2-[4-[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 22846707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).