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

C21H28N2O5 — CID 2854447

IUPACcyclohexylmethyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCCC2)ccc1O
InChIInChI=1S/C21H28N2O5/c1-3-27-17-11-15(9-10-16(17)24)19-18(13(2)22-21(26)23-19)20(25)28-12-14-7-5-4-6-8-14/h9-11,14,19,24H,3-8,12H2,1-2H3,(H2,22,23,26)
InChIKeyHYBGEWUQKRWTTP-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.54
Rot. Bonds6

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

cyclohexylmethyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2854447) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is cyclohexylmethyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2854447
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Namecyclohexylmethyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCCC2)ccc1O
InChIInChI=1S/C21H28N2O5/c1-3-27-17-11-15(9-10-16(17)24)19-18(13(2)22-21(26)23-19)20(25)28-12-14-7-5-4-6-8-14/h9-11,14,19,24H,3-8,12H2,1-2H3,(H2,22,23,26)
InChIKeyHYBGEWUQKRWTTP-UHFFFAOYSA-N
XLogP3.54
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2854447) is cyclohexylmethyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCCC2)ccc1O.
What is the InChIKey of cyclohexylmethyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HYBGEWUQKRWTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-3-27-17-11-15(9-10-16(17)24)19-18(13(2)22-21(26)23-19)20(25)28-12-14-7-5-4-6-8-14/h9-11,14,19,24H,3-8,12H2,1-2H3,(H2,22,23,26).
What are the key properties of cyclohexylmethyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2854447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).