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

C20H26FN3O3 — CID 71588036

IUPACcyclohexylmethyl 4-(3-amino-4-fluorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(F)c(N)c2)NC(=O)N1
InChIInChI=1S/C20H26FN3O3/c1-2-16-17(19(25)27-11-12-6-4-3-5-7-12)18(24-20(26)23-16)13-8-9-14(21)15(22)10-13/h8-10,12,18H,2-7,11,22H2,1H3,(H2,23,24,26)
InChIKeyWFMVSTPGPGSVGJ-UHFFFAOYSA-N
MW375.44 g/mol
LogP3.55
Rot. Bonds5

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

cyclohexylmethyl 4-(3-amino-4-fluorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 71588036) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is cyclohexylmethyl 4-(3-amino-4-fluorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 4-(3-amino-4-fluorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID71588036
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Namecyclohexylmethyl 4-(3-amino-4-fluorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(F)c(N)c2)NC(=O)N1
InChIInChI=1S/C20H26FN3O3/c1-2-16-17(19(25)27-11-12-6-4-3-5-7-12)18(24-20(26)23-16)13-8-9-14(21)15(22)10-13/h8-10,12,18H,2-7,11,22H2,1H3,(H2,23,24,26)
InChIKeyWFMVSTPGPGSVGJ-UHFFFAOYSA-N
XLogP3.55
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.55
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-amino-4-fluorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 4-(3-amino-4-fluorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 71588036) is cyclohexylmethyl 4-(3-amino-4-fluorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 4-(3-amino-4-fluorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 4-(3-amino-4-fluorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(F)c(N)c2)NC(=O)N1.
What is the InChIKey of cyclohexylmethyl 4-(3-amino-4-fluorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WFMVSTPGPGSVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-2-16-17(19(25)27-11-12-6-4-3-5-7-12)18(24-20(26)23-16)13-8-9-14(21)15(22)10-13/h8-10,12,18H,2-7,11,22H2,1H3,(H2,23,24,26).
What are the key properties of cyclohexylmethyl 4-(3-amino-4-fluorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 4-(3-amino-4-fluorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 375.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-(3-amino-4-fluorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 71588036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).