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

C22H32N2O4 — CID 110843526

IUPACethyl 6-butyl-2-oxo-4-(2-pentoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCOc1ccccc1C1NC(=O)NC(CCCC)=C1C(=O)OCC
InChIInChI=1S/C22H32N2O4/c1-4-7-11-15-28-18-14-10-9-12-16(18)20-19(21(25)27-6-3)17(13-8-5-2)23-22(26)24-20/h9-10,12,14,20H,4-8,11,13,15H2,1-3H3,(H2,23,24,26)
InChIKeyZSTRBLAUCSXHOG-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.62
Rot. Bonds11

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

ethyl 6-butyl-2-oxo-4-(2-pentoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110843526) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is ethyl 6-butyl-2-oxo-4-(2-pentoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-butyl-2-oxo-4-(2-pentoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110843526
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Nameethyl 6-butyl-2-oxo-4-(2-pentoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCOc1ccccc1C1NC(=O)NC(CCCC)=C1C(=O)OCC
InChIInChI=1S/C22H32N2O4/c1-4-7-11-15-28-18-14-10-9-12-16(18)20-19(21(25)27-6-3)17(13-8-5-2)23-22(26)24-20/h9-10,12,14,20H,4-8,11,13,15H2,1-3H3,(H2,23,24,26)
InChIKeyZSTRBLAUCSXHOG-UHFFFAOYSA-N
XLogP4.62
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847297
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741205
2-ethoxyethyl (4R)-4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7105867
propyl (4R)-4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102810
propan-2-yl 6-butyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844882
ethyl 6-butyl-2-oxo-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845606
methyl 6-butyl-4-[2-[(2-chlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846114
ethyl (4R)-4-(2-ethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184175
ethyl 4-(2-ethoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366461
propan-2-yl 6-butyl-4-[2-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846067
ethyl 4-(5-bromo-2-hydroxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844008
2-phenylethyl (4R)-6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089322

Frequently Asked Questions

What is the IUPAC name of ethyl 6-butyl-2-oxo-4-(2-pentoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-butyl-2-oxo-4-(2-pentoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110843526) is ethyl 6-butyl-2-oxo-4-(2-pentoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-butyl-2-oxo-4-(2-pentoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-butyl-2-oxo-4-(2-pentoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCCOc1ccccc1C1NC(=O)NC(CCCC)=C1C(=O)OCC.
What is the InChIKey of ethyl 6-butyl-2-oxo-4-(2-pentoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZSTRBLAUCSXHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-4-7-11-15-28-18-14-10-9-12-16(18)20-19(21(25)27-6-3)17(13-8-5-2)23-22(26)24-20/h9-10,12,14,20H,4-8,11,13,15H2,1-3H3,(H2,23,24,26).
What are the key properties of ethyl 6-butyl-2-oxo-4-(2-pentoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-butyl-2-oxo-4-(2-pentoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 4.62, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-butyl-2-oxo-4-(2-pentoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110843526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).