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

C25H31N3O3 — CID 110844838

IUPACpropan-2-yl 4-[4-[benzyl(methyl)amino]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC(C)C)C(c2ccc(N(C)Cc3ccccc3)cc2)NC(=O)N1
InChIInChI=1S/C25H31N3O3/c1-5-9-21-22(24(29)31-17(2)3)23(27-25(30)26-21)19-12-14-20(15-13-19)28(4)16-18-10-7-6-8-11-18/h6-8,10-15,17,23H,5,9,16H2,1-4H3,(H2,26,27,30)
InChIKeyHRAHDHJUNBGSRS-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.68
Rot. Bonds8

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

propan-2-yl 4-[4-[benzyl(methyl)amino]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844838) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is propan-2-yl 4-[4-[benzyl(methyl)amino]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-[benzyl(methyl)amino]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110844838
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Namepropan-2-yl 4-[4-[benzyl(methyl)amino]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC(C)C)C(c2ccc(N(C)Cc3ccccc3)cc2)NC(=O)N1
InChIInChI=1S/C25H31N3O3/c1-5-9-21-22(24(29)31-17(2)3)23(27-25(30)26-21)19-12-14-20(15-13-19)28(4)16-18-10-7-6-8-11-18/h6-8,10-15,17,23H,5,9,16H2,1-4H3,(H2,26,27,30)
InChIKeyHRAHDHJUNBGSRS-UHFFFAOYSA-N
XLogP4.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

propan-2-yl 2-oxo-4-[4-(3-phenylpropoxy)phenyl]-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845604
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-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843091
propan-2-yl 4-[4-[benzyl(ethyl)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845542
propan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844858
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-[benzyl(ethyl)amino]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845547
propan-2-yl 4-[4-(2-methylpropoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843138
methyl 4-[4-[benzyl(methyl)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844818
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-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844953
propan-2-yl 4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847064

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-[benzyl(methyl)amino]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-[4-[benzyl(methyl)amino]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844838) is propan-2-yl 4-[4-[benzyl(methyl)amino]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-[benzyl(methyl)amino]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-[benzyl(methyl)amino]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OC(C)C)C(c2ccc(N(C)Cc3ccccc3)cc2)NC(=O)N1.
What is the InChIKey of propan-2-yl 4-[4-[benzyl(methyl)amino]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HRAHDHJUNBGSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-5-9-21-22(24(29)31-17(2)3)23(27-25(30)26-21)19-12-14-20(15-13-19)28(4)16-18-10-7-6-8-11-18/h6-8,10-15,17,23H,5,9,16H2,1-4H3,(H2,26,27,30).
What are the key properties of propan-2-yl 4-[4-[benzyl(methyl)amino]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-[4-[benzyl(methyl)amino]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-[benzyl(methyl)amino]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).