propan-2-yl 6-ethyl-4-(3-methoxy-4-pentoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H32N2O5 — CID 110844688

IUPACpropan-2-yl 6-ethyl-4-(3-methoxy-4-pentoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCOc1ccc(C2NC(=O)NC(CC)=C2C(=O)OC(C)C)cc1OC
InChIInChI=1S/C22H32N2O5/c1-6-8-9-12-28-17-11-10-15(13-18(17)27-5)20-19(21(25)29-14(3)4)16(7-2)23-22(26)24-20/h10-11,13-14,20H,6-9,12H2,1-5H3,(H2,23,24,26)
InChIKeyUJXXVWAJKVEUEW-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.23
Rot. Bonds10

About propan-2-yl 6-ethyl-4-(3-methoxy-4-pentoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 6-ethyl-4-(3-methoxy-4-pentoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844688) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is propan-2-yl 6-ethyl-4-(3-methoxy-4-pentoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-ethyl-4-(3-methoxy-4-pentoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110844688
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Namepropan-2-yl 6-ethyl-4-(3-methoxy-4-pentoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCOc1ccc(C2NC(=O)NC(CC)=C2C(=O)OC(C)C)cc1OC
InChIInChI=1S/C22H32N2O5/c1-6-8-9-12-28-17-11-10-15(13-18(17)27-5)20-19(21(25)29-14(3)4)16(7-2)23-22(26)24-20/h10-11,13-14,20H,6-9,12H2,1-5H3,(H2,23,24,26)
InChIKeyUJXXVWAJKVEUEW-UHFFFAOYSA-N
XLogP4.23
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze propan-2-yl 6-ethyl-4-(3-methoxy-4-pentoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-ethyl-4-(3-methoxy-4-nonoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846861
propan-2-yl 4-(3-ethoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847329
propan-2-yl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846843
methyl 4-(3-methoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846867
propan-2-yl 6-butyl-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846282
propan-2-yl 6-butyl-4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842742
propan-2-yl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846849
propan-2-yl 4-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846825
propan-2-yl 4-(3-bromo-4-ethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845114
propan-2-yl 4-(3-chloro-4-propan-2-yloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843877
propan-2-yl 4-[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847334
ethyl 6-butyl-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844236

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-ethyl-4-(3-methoxy-4-pentoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 6-ethyl-4-(3-methoxy-4-pentoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844688) is propan-2-yl 6-ethyl-4-(3-methoxy-4-pentoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-ethyl-4-(3-methoxy-4-pentoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 6-ethyl-4-(3-methoxy-4-pentoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCCOc1ccc(C2NC(=O)NC(CC)=C2C(=O)OC(C)C)cc1OC.
What is the InChIKey of propan-2-yl 6-ethyl-4-(3-methoxy-4-pentoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UJXXVWAJKVEUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-6-8-9-12-28-17-11-10-15(13-18(17)27-5)20-19(21(25)29-14(3)4)16(7-2)23-22(26)24-20/h10-11,13-14,20H,6-9,12H2,1-5H3,(H2,23,24,26).
What are the key properties of propan-2-yl 6-ethyl-4-(3-methoxy-4-pentoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 6-ethyl-4-(3-methoxy-4-pentoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-ethyl-4-(3-methoxy-4-pentoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).