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

C21H27N3O3 — CID 91608188

IUPACcyclohexylmethyl 6-(3-aminophenyl)-4-cyclopropyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESNc1cccc(C2NC(=O)N=C(C3CC3)C2C(=O)OCC2CCCCC2)c1
InChIInChI=1S/C21H27N3O3/c22-16-8-4-7-15(11-16)19-17(18(14-9-10-14)23-21(26)24-19)20(25)27-12-13-5-2-1-3-6-13/h4,7-8,11,13-14,17,19H,1-3,5-6,9-10,12,22H2,(H,24,26)
InChIKeyCCPUUMZNQJNCLU-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.62
Rot. Bonds5

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

cyclohexylmethyl 6-(3-aminophenyl)-4-cyclopropyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91608188) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is cyclohexylmethyl 6-(3-aminophenyl)-4-cyclopropyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 6-(3-aminophenyl)-4-cyclopropyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID91608188
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Namecyclohexylmethyl 6-(3-aminophenyl)-4-cyclopropyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESNc1cccc(C2NC(=O)N=C(C3CC3)C2C(=O)OCC2CCCCC2)c1
InChIInChI=1S/C21H27N3O3/c22-16-8-4-7-15(11-16)19-17(18(14-9-10-14)23-21(26)24-19)20(25)27-12-13-5-2-1-3-6-13/h4,7-8,11,13-14,17,19H,1-3,5-6,9-10,12,22H2,(H,24,26)
InChIKeyCCPUUMZNQJNCLU-UHFFFAOYSA-N
XLogP3.62
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.62
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-(3-aminophenyl)-4-cyclopropyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 6-(3-aminophenyl)-4-cyclopropyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91608188) is cyclohexylmethyl 6-(3-aminophenyl)-4-cyclopropyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 6-(3-aminophenyl)-4-cyclopropyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 6-(3-aminophenyl)-4-cyclopropyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is Nc1cccc(C2NC(=O)N=C(C3CC3)C2C(=O)OCC2CCCCC2)c1.
What is the InChIKey of cyclohexylmethyl 6-(3-aminophenyl)-4-cyclopropyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CCPUUMZNQJNCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c22-16-8-4-7-15(11-16)19-17(18(14-9-10-14)23-21(26)24-19)20(25)27-12-13-5-2-1-3-6-13/h4,7-8,11,13-14,17,19H,1-3,5-6,9-10,12,22H2,(H,24,26).
What are the key properties of cyclohexylmethyl 6-(3-aminophenyl)-4-cyclopropyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 6-(3-aminophenyl)-4-cyclopropyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 6-(3-aminophenyl)-4-cyclopropyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91608188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).