ethyl 6-butyl-2-oxo-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C26H32N2O4 — CID 110845606

IUPACethyl 6-butyl-2-oxo-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OCC)C(c2ccc(OCCCc3ccccc3)cc2)NC(=O)N1
InChIInChI=1S/C26H32N2O4/c1-3-5-13-22-23(25(29)31-4-2)24(28-26(30)27-22)20-14-16-21(17-15-20)32-18-9-12-19-10-7-6-8-11-19/h6-8,10-11,14-17,24H,3-5,9,12-13,18H2,1-2H3,(H2,27,28,30)
InChIKeyCKAZOMMHABAGLB-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.06
Rot. Bonds11

About ethyl 6-butyl-2-oxo-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-butyl-2-oxo-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845606) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is ethyl 6-butyl-2-oxo-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-butyl-2-oxo-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845606
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Nameethyl 6-butyl-2-oxo-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OCC)C(c2ccc(OCCCc3ccccc3)cc2)NC(=O)N1
InChIInChI=1S/C26H32N2O4/c1-3-5-13-22-23(25(29)31-4-2)24(28-26(30)27-22)20-14-16-21(17-15-20)32-18-9-12-19-10-7-6-8-11-19/h6-8,10-11,14-17,24H,3-5,9,12-13,18H2,1-2H3,(H2,27,28,30)
InChIKeyCKAZOMMHABAGLB-UHFFFAOYSA-N
XLogP5.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.06
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

propan-2-yl 2-oxo-4-[4-(3-phenylpropoxy)phenyl]-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845604
methyl 6-butyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844427
ethyl 6-butyl-4-[4-(4-chlorophenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845262
2-phenylethyl (4R)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7303824
ethyl 6-butyl-4-[4-(2,3-dimethylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844979
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 867966
propan-2-yl 4-(4-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843091
ethyl (4R)-4-(4-methylphenyl)-2-oxo-6-[(2-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92661045
ethyl 6-butyl-2-oxo-4-(2-pentoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843526
propan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844858
ethyl 6-[(4-ethoxyphenyl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55463748
methyl 2-oxo-6-phenyl-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845591

Frequently Asked Questions

What is the IUPAC name of ethyl 6-butyl-2-oxo-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-butyl-2-oxo-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845606) is ethyl 6-butyl-2-oxo-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-butyl-2-oxo-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-butyl-2-oxo-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OCC)C(c2ccc(OCCCc3ccccc3)cc2)NC(=O)N1.
What is the InChIKey of ethyl 6-butyl-2-oxo-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CKAZOMMHABAGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-3-5-13-22-23(25(29)31-4-2)24(28-26(30)27-22)20-14-16-21(17-15-20)32-18-9-12-19-10-7-6-8-11-19/h6-8,10-11,14-17,24H,3-5,9,12-13,18H2,1-2H3,(H2,27,28,30).
What are the key properties of ethyl 6-butyl-2-oxo-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-butyl-2-oxo-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 436.55 g/mol, XLogP of 5.06, 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-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).