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

C16H16N2O2 — CID 58465364

IUPAC[(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate
SMILESCc1ncnc2c1[C@H](C)CC2OC(=O)c1ccccc1
InChIInChI=1S/C16H16N2O2/c1-10-8-13(15-14(10)11(2)17-9-18-15)20-16(19)12-6-4-3-5-7-12/h3-7,9-10,13H,8H2,1-2H3/t10-,13?/m1/s1
InChIKeyXFUYWKNPANTDIH-VUUHIHSGSA-N
MW268.32 g/mol
LogP3.19
Rot. Bonds2

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

[(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate (PubChem CID 58465364) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is [(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate.

Molecular Properties

Compound Name[(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate
PubChem CID58465364
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name[(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate
SMILESCc1ncnc2c1[C@H](C)CC2OC(=O)c1ccccc1
InChIInChI=1S/C16H16N2O2/c1-10-8-13(15-14(10)11(2)17-9-18-15)20-16(19)12-6-4-3-5-7-12/h3-7,9-10,13H,8H2,1-2H3/t10-,13?/m1/s1
InChIKeyXFUYWKNPANTDIH-VUUHIHSGSA-N
XLogP3.19
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate;ethane
CID 123422472
(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
[(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
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365

Frequently Asked Questions

What is the IUPAC name of [(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate?
The IUPAC name of [(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate (CID 58465364) is [(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate.
What is the SMILES notation for [(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate?
The canonical SMILES for [(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate is 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?
The InChIKey is XFUYWKNPANTDIH-VUUHIHSGSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-10-8-13(15-14(10)11(2)17-9-18-15)20-16(19)12-6-4-3-5-7-12/h3-7,9-10,13H,8H2,1-2H3/t10-,13?/m1/s1.
What are the key properties of [(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate?
[(5R)-4,5-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] benzoate has a molecular weight of 268.32 g/mol, XLogP of 3.19, 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 is sourced from PubChem (CID 58465364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).