propan-2-yl 4-(4-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H30N2O4 — CID 110843091

IUPACpropan-2-yl 4-(4-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCOc1ccc(C2NC(=O)NC(CCC)=C2C(=O)OC(C)C)cc1
InChIInChI=1S/C21H30N2O4/c1-5-7-13-26-16-11-9-15(10-12-16)19-18(20(24)27-14(3)4)17(8-6-2)22-21(25)23-19/h9-12,14,19H,5-8,13H2,1-4H3,(H2,22,23,25)
InChIKeyYKACGRSBUWNBED-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.23
Rot. Bonds9

About propan-2-yl 4-(4-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 4-(4-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110843091) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is propan-2-yl 4-(4-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110843091
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namepropan-2-yl 4-(4-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCOc1ccc(C2NC(=O)NC(CCC)=C2C(=O)OC(C)C)cc1
InChIInChI=1S/C21H30N2O4/c1-5-7-13-26-16-11-9-15(10-12-16)19-18(20(24)27-14(3)4)17(8-6-2)22-21(25)23-19/h9-12,14,19H,5-8,13H2,1-4H3,(H2,22,23,25)
InChIKeyYKACGRSBUWNBED-UHFFFAOYSA-N
XLogP4.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.23
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
propan-2-yl 4-[4-(2-methylpropoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843138
propan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844858
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-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847064
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
propan-2-yl 6-butyl-4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845628
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-(3-ethoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847329
propan-2-yl 6-butyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844471

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(4-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110843091) is propan-2-yl 4-(4-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(4-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(4-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCOc1ccc(C2NC(=O)NC(CCC)=C2C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-(4-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YKACGRSBUWNBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-5-7-13-26-16-11-9-15(10-12-16)19-18(20(24)27-14(3)4)17(8-6-2)22-21(25)23-19/h9-12,14,19H,5-8,13H2,1-4H3,(H2,22,23,25).
What are the key properties of propan-2-yl 4-(4-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-(4-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 4.23, 9 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-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110843091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).