cyclohexylmethyl 6-(4-benzoyloxy-3-chloro-6-methylcyclohexa-2,4-dien-1-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C28H33ClN2O5 — CID 90938692

About cyclohexylmethyl 6-(4-benzoyloxy-3-chloro-6-methylcyclohexa-2,4-dien-1-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

cyclohexylmethyl 6-(4-benzoyloxy-3-chloro-6-methylcyclohexa-2,4-dien-1-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 90938692) has the molecular formula C28H33ClN2O5 and a molecular weight of 513.03 g/mol. Its IUPAC name is cyclohexylmethyl 6-(4-benzoyloxy-3-chloro-6-methylcyclohexa-2,4-dien-1-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: cyclohexylmethyl 6-(4-benzoyloxy-3-chloro-6-methylcyclohexa-2,4-dien-1-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 90938692
• Molecular Formula: C28H33ClN2O5
• Molecular Weight: 513.03 g/mol
• Exact Mass: 512.21
• IUPAC Name: cyclohexylmethyl 6-(4-benzoyloxy-3-chloro-6-methylcyclohexa-2,4-dien-1-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCC1=NC(=O)NC(C2C=C(Cl)C(OC(=O)c3ccccc3)=CC2C)C1C(=O)OCC1CCCCC1
• InChI: InChI=1S/C28H33ClN2O5/c1-3-22-24(27(33)35-16-18-10-6-4-7-11-18)25(31-28(34)30-22)20-15-21(29)23(14-17(20)2)36-26(32)19-12-8-5-9-13-19/h5,8-9,12-15,17-18,20,24-25H,3-4,6-7,10-11,16H2,1-2H3,(H,31,34)
• InChIKey: VIQZGSBJCUWTMZ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 94.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.03
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 6-(4-benzoyloxy-3-chloro-6-methylcyclohexa-2,4-dien-1-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of cyclohexylmethyl 6-(4-benzoyloxy-3-chloro-6-methylcyclohexa-2,4-dien-1-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 90938692) is cyclohexylmethyl 6-(4-benzoyloxy-3-chloro-6-methylcyclohexa-2,4-dien-1-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for cyclohexylmethyl 6-(4-benzoyloxy-3-chloro-6-methylcyclohexa-2,4-dien-1-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for cyclohexylmethyl 6-(4-benzoyloxy-3-chloro-6-methylcyclohexa-2,4-dien-1-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCC1=NC(=O)NC(C2C=C(Cl)C(OC(=O)c3ccccc3)=CC2C)C1C(=O)OCC1CCCCC1.

What is the InChIKey of cyclohexylmethyl 6-(4-benzoyloxy-3-chloro-6-methylcyclohexa-2,4-dien-1-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is VIQZGSBJCUWTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O5/c1-3-22-24(27(33)35-16-18-10-6-4-7-11-18)25(31-28(34)30-22)20-15-21(29)23(14-17(20)2)36-26(32)19-12-8-5-9-13-19/h5,8-9,12-15,17-18,20,24-25H,3-4,6-7,10-11,16H2,1-2H3,(H,31,34).

What are the key properties of cyclohexylmethyl 6-(4-benzoyloxy-3-chloro-6-methylcyclohexa-2,4-dien-1-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

cyclohexylmethyl 6-(4-benzoyloxy-3-chloro-6-methylcyclohexa-2,4-dien-1-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 513.03 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexylmethyl 6-(4-benzoyloxy-3-chloro-6-methylcyclohexa-2,4-dien-1-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 90938692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).