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

C22H25N3O3 — CID 92665248

IUPACethyl (4R)-6-[(3,4-dimethylanilino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNc2ccc(C)c(C)c2)NC(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C22H25N3O3/c1-4-28-21(26)19-18(13-23-17-11-10-14(2)15(3)12-17)24-22(27)25-20(19)16-8-6-5-7-9-16/h5-12,20,23H,4,13H2,1-3H3,(H2,24,25,27)/t20-/m1/s1
InChIKeyYYASFTHFVPWADP-HXUWFJFHSA-N
MW379.46 g/mol
LogP3.59
Rot. Bonds6

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

ethyl (4R)-6-[(3,4-dimethylanilino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 92665248) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is ethyl (4R)-6-[(3,4-dimethylanilino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[(3,4-dimethylanilino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID92665248
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Nameethyl (4R)-6-[(3,4-dimethylanilino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNc2ccc(C)c(C)c2)NC(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C22H25N3O3/c1-4-28-21(26)19-18(13-23-17-11-10-14(2)15(3)12-17)24-22(27)25-20(19)16-8-6-5-7-9-16/h5-12,20,23H,4,13H2,1-3H3,(H2,24,25,27)/t20-/m1/s1
InChIKeyYYASFTHFVPWADP-HXUWFJFHSA-N
XLogP3.59
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl (4R)-6-[(3,4-dimethylanilino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[(3-fluoroanilino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46255787
ethyl (4S)-6-[(2-methoxyethylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92665233
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021
methyl 6-(anilinomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110273786
ethyl (4R)-6-[(3-methylbutylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41249610
ethyl (4R)-4-(4-methylphenyl)-2-oxo-6-[(2-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92661045
ethyl (4R)-6-[(3-acetamidobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41251002
ethyl 6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42913390
ethyl (4S)-6-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25481776
ethyl (4R)-6-(cyclopentylsulfanylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7542841
ethyl (4R)-6-[(4-hydroxybenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7866735
ethyl (4R)-6-[(4,5-dibromothiophene-2-carbonyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98295325

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[(3,4-dimethylanilino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[(3,4-dimethylanilino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 92665248) is ethyl (4R)-6-[(3,4-dimethylanilino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[(3,4-dimethylanilino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[(3,4-dimethylanilino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CNc2ccc(C)c(C)c2)NC(=O)N[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (4R)-6-[(3,4-dimethylanilino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YYASFTHFVPWADP-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-4-28-21(26)19-18(13-23-17-11-10-14(2)15(3)12-17)24-22(27)25-20(19)16-8-6-5-7-9-16/h5-12,20,23H,4,13H2,1-3H3,(H2,24,25,27)/t20-/m1/s1.
What are the key properties of ethyl (4R)-6-[(3,4-dimethylanilino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[(3,4-dimethylanilino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[(3,4-dimethylanilino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 92665248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).