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

C21H25N3O3 — CID 57391291

IUPACcyclohexylmethyl 4-(4-cyanophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(C#N)cc2)NC(=O)N1
InChIInChI=1S/C21H25N3O3/c1-2-17-18(20(25)27-13-15-6-4-3-5-7-15)19(24-21(26)23-17)16-10-8-14(12-22)9-11-16/h8-11,15,19H,2-7,13H2,1H3,(H2,23,24,26)
InChIKeyNWGJTLJGUOVTLN-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.70
Rot. Bonds5

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

cyclohexylmethyl 4-(4-cyanophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 57391291) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is cyclohexylmethyl 4-(4-cyanophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 4-(4-cyanophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID57391291
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namecyclohexylmethyl 4-(4-cyanophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(C#N)cc2)NC(=O)N1
InChIInChI=1S/C21H25N3O3/c1-2-17-18(20(25)27-13-15-6-4-3-5-7-15)19(24-21(26)23-17)16-10-8-14(12-22)9-11-16/h8-11,15,19H,2-7,13H2,1H3,(H2,23,24,26)
InChIKeyNWGJTLJGUOVTLN-UHFFFAOYSA-N
XLogP3.70
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-(4-cyanophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 4-(4-cyanophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 57391291) is cyclohexylmethyl 4-(4-cyanophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 4-(4-cyanophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 4-(4-cyanophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(C#N)cc2)NC(=O)N1.
What is the InChIKey of cyclohexylmethyl 4-(4-cyanophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NWGJTLJGUOVTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-2-17-18(20(25)27-13-15-6-4-3-5-7-15)19(24-21(26)23-17)16-10-8-14(12-22)9-11-16/h8-11,15,19H,2-7,13H2,1H3,(H2,23,24,26).
What are the key properties of cyclohexylmethyl 4-(4-cyanophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 4-(4-cyanophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-(4-cyanophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 57391291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).