propan-2-yl 4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H27ClN2O5 — CID 110845084

About propan-2-yl 4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845084) has the molecular formula C24H27ClN2O5 and a molecular weight of 458.94 g/mol. Its IUPAC name is propan-2-yl 4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110845084
• Molecular Formula: C24H27ClN2O5
• Molecular Weight: 458.94 g/mol
• Exact Mass: 458.16
• IUPAC Name: propan-2-yl 4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOc1cc(C2NC(=O)NC(c3ccccc3)=C2C(=O)OC(C)C)cc(Cl)c1OCC
• InChI: InChI=1S/C24H27ClN2O5/c1-5-30-18-13-16(12-17(25)22(18)31-6-2)21-19(23(28)32-14(3)4)20(26-24(29)27-21)15-10-8-7-9-11-15/h7-14,21H,5-6H2,1-4H3,(H2,26,27,29)
• InChIKey: JLJWWNZBLKMGAK-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.94
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845084) is propan-2-yl 4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc(C2NC(=O)NC(c3ccccc3)=C2C(=O)OC(C)C)cc(Cl)c1OCC.

What is the InChIKey of propan-2-yl 4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is JLJWWNZBLKMGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O5/c1-5-30-18-13-16(12-17(25)22(18)31-6-2)21-19(23(28)32-14(3)4)20(26-24(29)27-21)15-10-8-7-9-11-15/h7-14,21H,5-6H2,1-4H3,(H2,26,27,29).

What are the key properties of propan-2-yl 4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

propan-2-yl 4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 458.94 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).