ethyl 6-(4-heptanoyloxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C21H28N2O5 — CID 123418250

IUPACethyl 6-(4-heptanoyloxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCCC(=O)Oc1ccc(C2NC(=O)N=C(C)C2C(=O)OCC)cc1
InChIInChI=1S/C21H28N2O5/c1-4-6-7-8-9-17(24)28-16-12-10-15(11-13-16)19-18(20(25)27-5-2)14(3)22-21(26)23-19/h10-13,18-19H,4-9H2,1-3H3,(H,23,26)
InChIKeyLPUPGJMUQOIRHU-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.97
Rot. Bonds9

About ethyl 6-(4-heptanoyloxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-(4-heptanoyloxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 123418250) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is ethyl 6-(4-heptanoyloxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-heptanoyloxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID123418250
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Nameethyl 6-(4-heptanoyloxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCCC(=O)Oc1ccc(C2NC(=O)N=C(C)C2C(=O)OCC)cc1
InChIInChI=1S/C21H28N2O5/c1-4-6-7-8-9-17(24)28-16-12-10-15(11-13-16)19-18(20(25)27-5-2)14(3)22-21(26)23-19/h10-13,18-19H,4-9H2,1-3H3,(H,23,26)
InChIKeyLPUPGJMUQOIRHU-UHFFFAOYSA-N
XLogP3.97
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

heptyl 6-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921153
ethyl 6-(3-chlorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91049028
(4-aminophenyl) hexadecanoate
CID 12781238
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
ethyl 6-(3-cyanophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91540393
alumane;phenyl octadecanoate
CID 173442753
2-chloroethyl 4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921152
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
methyl 6-(4-tert-butylphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123730374
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-heptanoyloxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(4-heptanoyloxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 123418250) is ethyl 6-(4-heptanoyloxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(4-heptanoyloxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(4-heptanoyloxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCCCCCC(=O)Oc1ccc(C2NC(=O)N=C(C)C2C(=O)OCC)cc1.
What is the InChIKey of ethyl 6-(4-heptanoyloxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LPUPGJMUQOIRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-4-6-7-8-9-17(24)28-16-12-10-15(11-13-16)19-18(20(25)27-5-2)14(3)22-21(26)23-19/h10-13,18-19H,4-9H2,1-3H3,(H,23,26).
What are the key properties of ethyl 6-(4-heptanoyloxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-(4-heptanoyloxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-heptanoyloxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 123418250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).