cyclohexylmethyl 4-ethyl-6-[(E)-5-ethyliminohex-3-en-3-yl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C22H35N3O3 — CID 91462910

IUPACcyclohexylmethyl 4-ethyl-6-[(E)-5-ethyliminohex-3-en-3-yl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC/N=C(C)/C=C(\CC)C1NC(=O)N=C(CC)C1C(=O)OCC1CCCCC1
InChIInChI=1S/C22H35N3O3/c1-5-17(13-15(4)23-7-3)20-19(18(6-2)24-22(27)25-20)21(26)28-14-16-11-9-8-10-12-16/h13,16,19-20H,5-12,14H2,1-4H3,(H,25,27)/b17-13+,23-15+
InChIKeySOYSVHCPHNNIPH-FLMGYRAFSA-N
MW389.54 g/mol
LogP4.49
Rot. Bonds8

About cyclohexylmethyl 4-ethyl-6-[(E)-5-ethyliminohex-3-en-3-yl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

cyclohexylmethyl 4-ethyl-6-[(E)-5-ethyliminohex-3-en-3-yl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91462910) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is cyclohexylmethyl 4-ethyl-6-[(E)-5-ethyliminohex-3-en-3-yl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 4-ethyl-6-[(E)-5-ethyliminohex-3-en-3-yl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID91462910
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Namecyclohexylmethyl 4-ethyl-6-[(E)-5-ethyliminohex-3-en-3-yl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC/N=C(C)/C=C(\CC)C1NC(=O)N=C(CC)C1C(=O)OCC1CCCCC1
InChIInChI=1S/C22H35N3O3/c1-5-17(13-15(4)23-7-3)20-19(18(6-2)24-22(27)25-20)21(26)28-14-16-11-9-8-10-12-16/h13,16,19-20H,5-12,14H2,1-4H3,(H,25,27)/b17-13+,23-15+
InChIKeySOYSVHCPHNNIPH-FLMGYRAFSA-N
XLogP4.49
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-ethyl-6-[(E)-5-ethyliminohex-3-en-3-yl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 4-ethyl-6-[(E)-5-ethyliminohex-3-en-3-yl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91462910) is cyclohexylmethyl 4-ethyl-6-[(E)-5-ethyliminohex-3-en-3-yl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 4-ethyl-6-[(E)-5-ethyliminohex-3-en-3-yl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 4-ethyl-6-[(E)-5-ethyliminohex-3-en-3-yl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CC/N=C(C)/C=C(\CC)C1NC(=O)N=C(CC)C1C(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl 4-ethyl-6-[(E)-5-ethyliminohex-3-en-3-yl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SOYSVHCPHNNIPH-FLMGYRAFSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-5-17(13-15(4)23-7-3)20-19(18(6-2)24-22(27)25-20)21(26)28-14-16-11-9-8-10-12-16/h13,16,19-20H,5-12,14H2,1-4H3,(H,25,27)/b17-13+,23-15+.
What are the key properties of cyclohexylmethyl 4-ethyl-6-[(E)-5-ethyliminohex-3-en-3-yl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 4-ethyl-6-[(E)-5-ethyliminohex-3-en-3-yl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-ethyl-6-[(E)-5-ethyliminohex-3-en-3-yl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91462910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).