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

C20H27N3O3 — CID 57403516

IUPACcyclohexylmethyl 4-(3-aminophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2cccc(N)c2)NC(=O)N1
InChIInChI=1S/C20H27N3O3/c1-2-16-17(19(24)26-12-13-7-4-3-5-8-13)18(23-20(25)22-16)14-9-6-10-15(21)11-14/h6,9-11,13,18H,2-5,7-8,12,21H2,1H3,(H2,22,23,25)
InChIKeyXVBYKGUBMJDVMO-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.41
Rot. Bonds5

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

cyclohexylmethyl 4-(3-aminophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 57403516) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is cyclohexylmethyl 4-(3-aminophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 4-(3-aminophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID57403516
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Namecyclohexylmethyl 4-(3-aminophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2cccc(N)c2)NC(=O)N1
InChIInChI=1S/C20H27N3O3/c1-2-16-17(19(24)26-12-13-7-4-3-5-8-13)18(23-20(25)22-16)14-9-6-10-15(21)11-14/h6,9-11,13,18H,2-5,7-8,12,21H2,1H3,(H2,22,23,25)
InChIKeyXVBYKGUBMJDVMO-UHFFFAOYSA-N
XLogP3.41
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-(3-aminophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 4-(3-aminophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 57403516) is cyclohexylmethyl 4-(3-aminophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 4-(3-aminophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 4-(3-aminophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC1=C(C(=O)OCC2CCCCC2)C(c2cccc(N)c2)NC(=O)N1.
What is the InChIKey of cyclohexylmethyl 4-(3-aminophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XVBYKGUBMJDVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-2-16-17(19(24)26-12-13-7-4-3-5-8-13)18(23-20(25)22-16)14-9-6-10-15(21)11-14/h6,9-11,13,18H,2-5,7-8,12,21H2,1H3,(H2,22,23,25).
What are the key properties of cyclohexylmethyl 4-(3-aminophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 4-(3-aminophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-(3-aminophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 57403516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).