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

C20H25Cl2N3O3 — CID 91511739

IUPACcyclohexylmethyl 6-(4-amino-3,5-dichlorophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=NC(=O)NC(c2cc(Cl)c(N)c(Cl)c2)C1C(=O)OCC1CCCCC1
InChIInChI=1S/C20H25Cl2N3O3/c1-2-15-16(19(26)28-10-11-6-4-3-5-7-11)18(25-20(27)24-15)12-8-13(21)17(23)14(22)9-12/h8-9,11,16,18H,2-7,10,23H2,1H3,(H,25,27)
InChIKeyBAWODXLCQIOVRF-UHFFFAOYSA-N
MW426.34 g/mol
LogP4.93
Rot. Bonds5

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

cyclohexylmethyl 6-(4-amino-3,5-dichlorophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91511739) has the molecular formula C20H25Cl2N3O3 and a molecular weight of 426.34 g/mol. Its IUPAC name is cyclohexylmethyl 6-(4-amino-3,5-dichlorophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 6-(4-amino-3,5-dichlorophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID91511739
Molecular FormulaC20H25Cl2N3O3
Molecular Weight426.34 g/mol
Exact Mass425.13
IUPAC Namecyclohexylmethyl 6-(4-amino-3,5-dichlorophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=NC(=O)NC(c2cc(Cl)c(N)c(Cl)c2)C1C(=O)OCC1CCCCC1
InChIInChI=1S/C20H25Cl2N3O3/c1-2-15-16(19(26)28-10-11-6-4-3-5-7-11)18(25-20(27)24-15)12-8-13(21)17(23)14(22)9-12/h8-9,11,16,18H,2-7,10,23H2,1H3,(H,25,27)
InChIKeyBAWODXLCQIOVRF-UHFFFAOYSA-N
XLogP4.93
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 54.93
H-Bond Donors ≤ 52
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 6-(4-amino-3,5-dichlorophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 6-(4-amino-3,5-dichlorophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91511739) is cyclohexylmethyl 6-(4-amino-3,5-dichlorophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 6-(4-amino-3,5-dichlorophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 6-(4-amino-3,5-dichlorophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCC1=NC(=O)NC(c2cc(Cl)c(N)c(Cl)c2)C1C(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl 6-(4-amino-3,5-dichlorophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BAWODXLCQIOVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N3O3/c1-2-15-16(19(26)28-10-11-6-4-3-5-7-11)18(25-20(27)24-15)12-8-13(21)17(23)14(22)9-12/h8-9,11,16,18H,2-7,10,23H2,1H3,(H,25,27).
What are the key properties of cyclohexylmethyl 6-(4-amino-3,5-dichlorophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 6-(4-amino-3,5-dichlorophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 426.34 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 6-(4-amino-3,5-dichlorophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91511739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).