cyclohexylmethyl 4-(4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H25ClN2O3 — CID 57400006

IUPACcyclohexylmethyl 4-(4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(Cl)cc2)NC(=O)N1
InChIInChI=1S/C20H25ClN2O3/c1-2-16-17(19(24)26-12-13-6-4-3-5-7-13)18(23-20(25)22-16)14-8-10-15(21)11-9-14/h8-11,13,18H,2-7,12H2,1H3,(H2,22,23,25)
InChIKeyBLAYJFQGHDTHFO-UHFFFAOYSA-N
MW376.88 g/mol
LogP4.48
Rot. Bonds5

About cyclohexylmethyl 4-(4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

cyclohexylmethyl 4-(4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 57400006) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is cyclohexylmethyl 4-(4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 4-(4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID57400006
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Namecyclohexylmethyl 4-(4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(Cl)cc2)NC(=O)N1
InChIInChI=1S/C20H25ClN2O3/c1-2-16-17(19(24)26-12-13-6-4-3-5-7-13)18(23-20(25)22-16)14-8-10-15(21)11-9-14/h8-11,13,18H,2-7,12H2,1H3,(H2,22,23,25)
InChIKeyBLAYJFQGHDTHFO-UHFFFAOYSA-N
XLogP4.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-(4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 4-(4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 57400006) is cyclohexylmethyl 4-(4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 4-(4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 4-(4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(Cl)cc2)NC(=O)N1.
What is the InChIKey of cyclohexylmethyl 4-(4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BLAYJFQGHDTHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3/c1-2-16-17(19(24)26-12-13-6-4-3-5-7-13)18(23-20(25)22-16)14-8-10-15(21)11-9-14/h8-11,13,18H,2-7,12H2,1H3,(H2,22,23,25).
What are the key properties of cyclohexylmethyl 4-(4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 4-(4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 376.88 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-(4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 57400006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).