propan-2-yl 2-oxo-4-[4-(3-phenylpropoxy)phenyl]-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C26H32N2O4 — CID 110845604

IUPACpropan-2-yl 2-oxo-4-[4-(3-phenylpropoxy)phenyl]-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC(C)C)C(c2ccc(OCCCc3ccccc3)cc2)NC(=O)N1
InChIInChI=1S/C26H32N2O4/c1-4-9-22-23(25(29)32-18(2)3)24(28-26(30)27-22)20-13-15-21(16-14-20)31-17-8-12-19-10-6-5-7-11-19/h5-7,10-11,13-16,18,24H,4,8-9,12,17H2,1-3H3,(H2,27,28,30)
InChIKeyHIJLZVQHJOWDMQ-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.06
Rot. Bonds10

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

propan-2-yl 2-oxo-4-[4-(3-phenylpropoxy)phenyl]-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845604) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is propan-2-yl 2-oxo-4-[4-(3-phenylpropoxy)phenyl]-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-oxo-4-[4-(3-phenylpropoxy)phenyl]-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845604
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Namepropan-2-yl 2-oxo-4-[4-(3-phenylpropoxy)phenyl]-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC(C)C)C(c2ccc(OCCCc3ccccc3)cc2)NC(=O)N1
InChIInChI=1S/C26H32N2O4/c1-4-9-22-23(25(29)32-18(2)3)24(28-26(30)27-22)20-13-15-21(16-14-20)31-17-8-12-19-10-6-5-7-11-19/h5-7,10-11,13-16,18,24H,4,8-9,12,17H2,1-3H3,(H2,27,28,30)
InChIKeyHIJLZVQHJOWDMQ-UHFFFAOYSA-N
XLogP5.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
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'}

Analyze propan-2-yl 2-oxo-4-[4-(3-phenylpropoxy)phenyl]-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 4-(4-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843091
propan-2-yl 4-[4-(2-methylpropoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843138
ethyl 6-butyl-2-oxo-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845606
propan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844858
propan-2-yl 4-[4-[benzyl(methyl)amino]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844838
propan-2-yl 4-[4-(2-methylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844447
propan-2-yl 4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847064
propan-2-yl 4-[4-(4-tert-butylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846222
propan-2-yl 4-[4-(diethylamino)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843076
propan-2-yl 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847084
propan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844953
methyl 6-butyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844427

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-oxo-4-[4-(3-phenylpropoxy)phenyl]-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 2-oxo-4-[4-(3-phenylpropoxy)phenyl]-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845604) is propan-2-yl 2-oxo-4-[4-(3-phenylpropoxy)phenyl]-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-oxo-4-[4-(3-phenylpropoxy)phenyl]-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 2-oxo-4-[4-(3-phenylpropoxy)phenyl]-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OC(C)C)C(c2ccc(OCCCc3ccccc3)cc2)NC(=O)N1.
What is the InChIKey of propan-2-yl 2-oxo-4-[4-(3-phenylpropoxy)phenyl]-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HIJLZVQHJOWDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-4-9-22-23(25(29)32-18(2)3)24(28-26(30)27-22)20-13-15-21(16-14-20)31-17-8-12-19-10-6-5-7-11-19/h5-7,10-11,13-16,18,24H,4,8-9,12,17H2,1-3H3,(H2,27,28,30).
What are the key properties of propan-2-yl 2-oxo-4-[4-(3-phenylpropoxy)phenyl]-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 2-oxo-4-[4-(3-phenylpropoxy)phenyl]-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 436.55 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-oxo-4-[4-(3-phenylpropoxy)phenyl]-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).