methyl 4-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H27ClN2O5 — CID 110845726

About methyl 4-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845726) has the molecular formula C20H27ClN2O5 and a molecular weight of 410.90 g/mol. Its IUPAC name is methyl 4-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110845726
• Molecular Formula: C20H27ClN2O5
• Molecular Weight: 410.90 g/mol
• Exact Mass: 410.16
• IUPAC Name: methyl 4-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCOc1c(Cl)cc(C2NC(=O)NC(C(C)C)=C2C(=O)OC)cc1OCC
• InChI: InChI=1S/C20H27ClN2O5/c1-6-8-28-18-13(21)9-12(10-14(18)27-7-2)17-15(19(24)26-5)16(11(3)4)22-20(25)23-17/h9-11,17H,6-8H2,1-5H3,(H2,22,23,25)
• InChIKey: YZHLOMXIJLRZDY-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.90
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 4-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845726) is methyl 4-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCOc1c(Cl)cc(C2NC(=O)NC(C(C)C)=C2C(=O)OC)cc1OCC.

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

The InChIKey is YZHLOMXIJLRZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O5/c1-6-8-28-18-13(21)9-12(10-14(18)27-7-2)17-15(19(24)26-5)16(11(3)4)22-20(25)23-17/h9-11,17H,6-8H2,1-5H3,(H2,22,23,25).

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

methyl 4-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 410.90 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).