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

C20H26N2O5 — CID 2855347

IUPACcyclohexylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCCC2)ccc1O
InChIInChI=1S/C20H26N2O5/c1-12-17(19(24)27-11-13-6-4-3-5-7-13)18(22-20(25)21-12)14-8-9-15(23)16(10-14)26-2/h8-10,13,18,23H,3-7,11H2,1-2H3,(H2,21,22,25)
InChIKeyXQIZDXPOALFLOJ-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.15
Rot. Bonds5

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

cyclohexylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855347) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is cyclohexylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855347
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Namecyclohexylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCCC2)ccc1O
InChIInChI=1S/C20H26N2O5/c1-12-17(19(24)27-11-13-6-4-3-5-7-13)18(22-20(25)21-12)14-8-9-15(23)16(10-14)26-2/h8-10,13,18,23H,3-7,11H2,1-2H3,(H2,21,22,25)
InChIKeyXQIZDXPOALFLOJ-UHFFFAOYSA-N
XLogP3.15
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855347) is cyclohexylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCCC2)ccc1O.
What is the InChIKey of cyclohexylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XQIZDXPOALFLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-12-17(19(24)27-11-13-6-4-3-5-7-13)18(22-20(25)21-12)14-8-9-15(23)16(10-14)26-2/h8-10,13,18,23H,3-7,11H2,1-2H3,(H2,21,22,25).
What are the key properties of cyclohexylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).