[(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate;ethane

C18H22N2O2 — CID 123422472

IUPAC[(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate;ethane
SMILESCC.Cc1ncnc2c1[C@H](C)CC2OC(=O)c1ccccc1
InChIInChI=1S/C16H16N2O2.C2H6/c1-10-8-13(15-14(10)11(2)17-9-18-15)20-16(19)12-6-4-3-5-7-12;1-2/h3-7,9-10,13H,8H2,1-2H3;1-2H3/t10-,13?;/m1./s1
InChIKeyVHVPSUVRGJZFKG-HXOUFFEYSA-N
MW298.39 g/mol
LogP4.22
Rot. Bonds2

About [(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate;ethane

[(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate;ethane (PubChem CID 123422472) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is [(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate;ethane.

Molecular Properties

Compound Name[(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate;ethane
PubChem CID123422472
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name[(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate;ethane
SMILESCC.Cc1ncnc2c1[C@H](C)CC2OC(=O)c1ccccc1
InChIInChI=1S/C16H16N2O2.C2H6/c1-10-8-13(15-14(10)11(2)17-9-18-15)20-16(19)12-6-4-3-5-7-12;1-2/h3-7,9-10,13H,8H2,1-2H3;1-2H3/t10-,13?;/m1./s1
InChIKeyVHVPSUVRGJZFKG-HXOUFFEYSA-N
XLogP4.22
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate;ethane with MolForge

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Related Compounds

[(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate
CID 58465364
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
[(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate
CID 163439273
[3-benzoyloxy-4-(2,6-dimethylphenyl)-1,5,8-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182847
[(5R,7R)-4-[1'-benzyl-5-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate
CID 68761718
[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate
CID 11746436
[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate
CID 137392181
(9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate
CID 170673930
[(3S)-4-methylidenepyrrolidin-3-yl] benzoate
CID 139325279
[(1R,8S)-16-benzoyloxy-3,10-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate
CID 170674422
ethyl (2R,4S)-4-benzoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 101023455
[(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate
CID 58403785

Frequently Asked Questions

What is the IUPAC name of [(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate;ethane?
The IUPAC name of [(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate;ethane (CID 123422472) is [(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate;ethane.
What is the SMILES notation for [(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate;ethane?
The canonical SMILES for [(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate;ethane is CC.Cc1ncnc2c1[C@H](C)CC2OC(=O)c1ccccc1.
What is the InChIKey of [(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate;ethane?
The InChIKey is VHVPSUVRGJZFKG-HXOUFFEYSA-N. The full InChI is InChI=1S/C16H16N2O2.C2H6/c1-10-8-13(15-14(10)11(2)17-9-18-15)20-16(19)12-6-4-3-5-7-12;1-2/h3-7,9-10,13H,8H2,1-2H3;1-2H3/t10-,13?;/m1./s1.
What are the key properties of [(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate;ethane?
[(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate;ethane has a molecular weight of 298.39 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate;ethane is sourced from PubChem (CID 123422472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).