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

C22H29N3O4 — CID 57327887

IUPACcyclohexylmethyl 4-(4-acetamidophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(NC(C)=O)cc2)NC(=O)N1
InChIInChI=1S/C22H29N3O4/c1-3-18-19(21(27)29-13-15-7-5-4-6-8-15)20(25-22(28)24-18)16-9-11-17(12-10-16)23-14(2)26/h9-12,15,20H,3-8,13H2,1-2H3,(H,23,26)(H2,24,25,28)
InChIKeyIZQWLKPCTDDXLK-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.79
Rot. Bonds6

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

cyclohexylmethyl 4-(4-acetamidophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 57327887) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is cyclohexylmethyl 4-(4-acetamidophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 4-(4-acetamidophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID57327887
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Namecyclohexylmethyl 4-(4-acetamidophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(NC(C)=O)cc2)NC(=O)N1
InChIInChI=1S/C22H29N3O4/c1-3-18-19(21(27)29-13-15-7-5-4-6-8-15)20(25-22(28)24-18)16-9-11-17(12-10-16)23-14(2)26/h9-12,15,20H,3-8,13H2,1-2H3,(H,23,26)(H2,24,25,28)
InChIKeyIZQWLKPCTDDXLK-UHFFFAOYSA-N
XLogP3.79
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-(4-acetamidophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 4-(4-acetamidophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 57327887) is cyclohexylmethyl 4-(4-acetamidophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 4-(4-acetamidophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 4-(4-acetamidophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(NC(C)=O)cc2)NC(=O)N1.
What is the InChIKey of cyclohexylmethyl 4-(4-acetamidophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IZQWLKPCTDDXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-3-18-19(21(27)29-13-15-7-5-4-6-8-15)20(25-22(28)24-18)16-9-11-17(12-10-16)23-14(2)26/h9-12,15,20H,3-8,13H2,1-2H3,(H,23,26)(H2,24,25,28).
What are the key properties of cyclohexylmethyl 4-(4-acetamidophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 4-(4-acetamidophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-(4-acetamidophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 57327887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).