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

C21H28N2O4 — CID 57401793

IUPACcyclohexylmethyl 4-(3-hydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC2CCCCC2)C(c2cccc(O)c2)NC(=O)N1
InChIInChI=1S/C21H28N2O4/c1-2-7-17-18(20(25)27-13-14-8-4-3-5-9-14)19(23-21(26)22-17)15-10-6-11-16(24)12-15/h6,10-12,14,19,24H,2-5,7-9,13H2,1H3,(H2,22,23,26)
InChIKeyZNJLEYLTPXAEPY-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.92
Rot. Bonds6

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

cyclohexylmethyl 4-(3-hydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 57401793) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is cyclohexylmethyl 4-(3-hydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 4-(3-hydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID57401793
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Namecyclohexylmethyl 4-(3-hydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC2CCCCC2)C(c2cccc(O)c2)NC(=O)N1
InChIInChI=1S/C21H28N2O4/c1-2-7-17-18(20(25)27-13-14-8-4-3-5-9-14)19(23-21(26)22-17)15-10-6-11-16(24)12-15/h6,10-12,14,19,24H,2-5,7-9,13H2,1H3,(H2,22,23,26)
InChIKeyZNJLEYLTPXAEPY-UHFFFAOYSA-N
XLogP3.92
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze cyclohexylmethyl 4-(3-hydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-(3-hydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 4-(3-hydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 57401793) is cyclohexylmethyl 4-(3-hydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 4-(3-hydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 4-(3-hydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OCC2CCCCC2)C(c2cccc(O)c2)NC(=O)N1.
What is the InChIKey of cyclohexylmethyl 4-(3-hydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZNJLEYLTPXAEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-2-7-17-18(20(25)27-13-14-8-4-3-5-9-14)19(23-21(26)22-17)15-10-6-11-16(24)12-15/h6,10-12,14,19,24H,2-5,7-9,13H2,1H3,(H2,22,23,26).
What are the key properties of cyclohexylmethyl 4-(3-hydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 4-(3-hydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-(3-hydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 57401793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).