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

C22H25N3O4 — CID 170921106

IUPAC2-phenoxyethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=NC(=O)NC(c2ccc(N(C)C)cc2)C1C(=O)OCCOc1ccccc1
InChIInChI=1S/C22H25N3O4/c1-15-19(21(26)29-14-13-28-18-7-5-4-6-8-18)20(24-22(27)23-15)16-9-11-17(12-10-16)25(2)3/h4-12,19-20H,13-14H2,1-3H3,(H,24,27)
InChIKeyMZIHWSKXRSGZPI-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.22
Rot. Bonds7

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

2-phenoxyethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 170921106) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-phenoxyethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID170921106
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name2-phenoxyethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=NC(=O)NC(c2ccc(N(C)C)cc2)C1C(=O)OCCOc1ccccc1
InChIInChI=1S/C22H25N3O4/c1-15-19(21(26)29-14-13-28-18-7-5-4-6-8-18)20(24-22(27)23-15)16-9-11-17(12-10-16)25(2)3/h4-12,19-20H,13-14H2,1-3H3,(H,24,27)
InChIKeyMZIHWSKXRSGZPI-UHFFFAOYSA-N
XLogP3.22
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-phenoxyethyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921416
(4-methylphenyl)methyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123986493
2-chloroethyl 4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921152
propyl 6-(3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921375
2-phenylethyl 4-methyl-2-oxo-6-thiophen-2-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921186
(4-methylphenyl)methyl 6-(4-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921266
(4-methoxyphenyl)methyl 4-methyl-2-oxo-6-(3-phenoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921312
2-methoxyethyl 4-methyl-6-(5-methylthiophen-2-yl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921207
propyl 6-(4-ethoxy-3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921257
2-methoxyethyl 4-methyl-6-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170920961
ethyl 6-(furan-2-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90759980
ethyl 6-(2-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91210558

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-phenoxyethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 170921106) is 2-phenoxyethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-phenoxyethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CC1=NC(=O)NC(c2ccc(N(C)C)cc2)C1C(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MZIHWSKXRSGZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-15-19(21(26)29-14-13-28-18-7-5-4-6-8-18)20(24-22(27)23-15)16-9-11-17(12-10-16)25(2)3/h4-12,19-20H,13-14H2,1-3H3,(H,24,27).
What are the key properties of 2-phenoxyethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
2-phenoxyethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 170921106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).