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

C27H26N2O4 — CID 110845591

IUPACmethyl 2-oxo-6-phenyl-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C27H26N2O4/c1-32-26(30)23-24(20-12-6-3-7-13-20)28-27(31)29-25(23)21-14-16-22(17-15-21)33-18-8-11-19-9-4-2-5-10-19/h2-7,9-10,12-17,25H,8,11,18H2,1H3,(H2,28,29,31)
InChIKeyIDOLTZTVLGOINO-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.64
Rot. Bonds8

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

methyl 2-oxo-6-phenyl-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845591) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is methyl 2-oxo-6-phenyl-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-6-phenyl-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845591
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Namemethyl 2-oxo-6-phenyl-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C27H26N2O4/c1-32-26(30)23-24(20-12-6-3-7-13-20)28-27(31)29-25(23)21-14-16-22(17-15-21)33-18-8-11-19-9-4-2-5-10-19/h2-7,9-10,12-17,25H,8,11,18H2,1H3,(H2,28,29,31)
InChIKeyIDOLTZTVLGOINO-UHFFFAOYSA-N
XLogP4.64
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.64
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

methyl 4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846522
methyl 4-[4-[benzyl(ethyl)amino]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845549
methyl 4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845655
methyl 6-butyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844427
ethyl 2-oxo-6-phenyl-4-(4-propylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23988201
propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844413
ethyl 6-butyl-2-oxo-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845606
ethyl 4-[4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845036
propan-2-yl 2-oxo-4-[4-(3-phenylpropoxy)phenyl]-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845604
methyl 2-oxo-4-(4-phenylmethoxyphenyl)-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844421
methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541484
ethyl 4-[4-(2-anilino-2-oxoethoxy)phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846232

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-6-phenyl-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-oxo-6-phenyl-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845591) is methyl 2-oxo-6-phenyl-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-oxo-6-phenyl-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-oxo-6-phenyl-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(OCCCc2ccccc2)cc1.
What is the InChIKey of methyl 2-oxo-6-phenyl-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IDOLTZTVLGOINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-32-26(30)23-24(20-12-6-3-7-13-20)28-27(31)29-25(23)21-14-16-22(17-15-21)33-18-8-11-19-9-4-2-5-10-19/h2-7,9-10,12-17,25H,8,11,18H2,1H3,(H2,28,29,31).
What are the key properties of methyl 2-oxo-6-phenyl-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 2-oxo-6-phenyl-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-6-phenyl-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).