cyclooctyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H28N2O5 — CID 3093332

IUPACcyclooctyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(C)=C2C(=O)OC2CCCCCCC2)ccc1O
InChIInChI=1S/C21H28N2O5/c1-13-18(20(25)28-15-8-6-4-3-5-7-9-15)19(23-21(26)22-13)14-10-11-16(24)17(12-14)27-2/h10-12,15,19,24H,3-9H2,1-2H3,(H2,22,23,26)
InChIKeyZNMUQHXQBXDVCP-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.68
Rot. Bonds4

About cyclooctyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

cyclooctyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3093332) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is cyclooctyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclooctyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3093332
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Namecyclooctyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(C)=C2C(=O)OC2CCCCCCC2)ccc1O
InChIInChI=1S/C21H28N2O5/c1-13-18(20(25)28-15-8-6-4-3-5-7-9-15)19(23-21(26)22-13)14-10-11-16(24)17(12-14)27-2/h10-12,15,19,24H,3-9H2,1-2H3,(H2,22,23,26)
InChIKeyZNMUQHXQBXDVCP-UHFFFAOYSA-N
XLogP3.68
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclooctyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclooctyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3093332) is cyclooctyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclooctyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclooctyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cc(C2NC(=O)NC(C)=C2C(=O)OC2CCCCCCC2)ccc1O.
What is the InChIKey of cyclooctyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZNMUQHXQBXDVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-13-18(20(25)28-15-8-6-4-3-5-7-9-15)19(23-21(26)22-13)14-10-11-16(24)17(12-14)27-2/h10-12,15,19,24H,3-9H2,1-2H3,(H2,22,23,26).
What are the key properties of cyclooctyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclooctyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3093332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).