(5-methylpyrimidin-2-yl) 4-(4-methylcyclohexyl)benzoate

C19H22N2O2 — CID 21360257

IUPAC(5-methylpyrimidin-2-yl) 4-(4-methylcyclohexyl)benzoate
SMILESCc1cnc(OC(=O)c2ccc(C3CCC(C)CC3)cc2)nc1
InChIInChI=1S/C19H22N2O2/c1-13-3-5-15(6-4-13)16-7-9-17(10-8-16)18(22)23-19-20-11-14(2)12-21-19/h7-13,15H,3-6H2,1-2H3
InChIKeyDDNUQFAVXAEKFD-UHFFFAOYSA-N
MW310.40 g/mol
LogP4.30
Rot. Bonds3

About (5-methylpyrimidin-2-yl) 4-(4-methylcyclohexyl)benzoate

(5-methylpyrimidin-2-yl) 4-(4-methylcyclohexyl)benzoate (PubChem CID 21360257) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (5-methylpyrimidin-2-yl) 4-(4-methylcyclohexyl)benzoate.

Molecular Properties

Compound Name(5-methylpyrimidin-2-yl) 4-(4-methylcyclohexyl)benzoate
PubChem CID21360257
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(5-methylpyrimidin-2-yl) 4-(4-methylcyclohexyl)benzoate
SMILESCc1cnc(OC(=O)c2ccc(C3CCC(C)CC3)cc2)nc1
InChIInChI=1S/C19H22N2O2/c1-13-3-5-15(6-4-13)16-7-9-17(10-8-16)18(22)23-19-20-11-14(2)12-21-19/h7-13,15H,3-6H2,1-2H3
InChIKeyDDNUQFAVXAEKFD-UHFFFAOYSA-N
XLogP4.30
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate
CID 20640863
[4-(silylmethyl)phenyl] 4-(4-methylcyclohexyl)benzoate
CID 123393193
4-(4-methylcyclohexyl)benzoic acid
CID 56632428
(4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate
CID 145215491
(3,5-difluorobenzene-4-id-1-yl) 4-(4-methylcyclohexyl)benzoate;yttrium(3+)
CID 18720762
[4-(4-methylcyclohexyl)phenyl] 4-(2-oxobut-3-enoxy)benzoate
CID 121338868
ethyl 2-[4-(4-methylcyclohexyl)phenyl]-2-oxoacetate
CID 117438595
5-methyl-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine
CID 21360235
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate
CID 21344294
1-[4-(4-methylcyclohexyl)phenyl]-2-(4-methylphenyl)ethanone
CID 59938752
2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone
CID 141124897

Frequently Asked Questions

What is the IUPAC name of (5-methylpyrimidin-2-yl) 4-(4-methylcyclohexyl)benzoate?
The IUPAC name of (5-methylpyrimidin-2-yl) 4-(4-methylcyclohexyl)benzoate (CID 21360257) is (5-methylpyrimidin-2-yl) 4-(4-methylcyclohexyl)benzoate.
What is the SMILES notation for (5-methylpyrimidin-2-yl) 4-(4-methylcyclohexyl)benzoate?
The canonical SMILES for (5-methylpyrimidin-2-yl) 4-(4-methylcyclohexyl)benzoate is Cc1cnc(OC(=O)c2ccc(C3CCC(C)CC3)cc2)nc1.
What is the InChIKey of (5-methylpyrimidin-2-yl) 4-(4-methylcyclohexyl)benzoate?
The InChIKey is DDNUQFAVXAEKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-13-3-5-15(6-4-13)16-7-9-17(10-8-16)18(22)23-19-20-11-14(2)12-21-19/h7-13,15H,3-6H2,1-2H3.
What are the key properties of (5-methylpyrimidin-2-yl) 4-(4-methylcyclohexyl)benzoate?
(5-methylpyrimidin-2-yl) 4-(4-methylcyclohexyl)benzoate has a molecular weight of 310.40 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylpyrimidin-2-yl) 4-(4-methylcyclohexyl)benzoate is sourced from PubChem (CID 21360257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).