ethyl 4-(4-methoxyphenyl)-6-[[2-[(3-methylbenzoyl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H27N3O7 — CID 46789728

IUPACethyl 4-(4-methoxyphenyl)-6-[[2-[(3-methylbenzoyl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CNC(=O)c2cccc(C)c2)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C25H27N3O7/c1-4-34-24(31)21-19(27-25(32)28-22(21)16-8-10-18(33-3)11-9-16)14-35-20(29)13-26-23(30)17-7-5-6-15(2)12-17/h5-12,22H,4,13-14H2,1-3H3,(H,26,30)(H2,27,28,32)
InChIKeyKIRUKDRBNRFWBG-UHFFFAOYSA-N
MW481.51 g/mol
LogP2.15
Rot. Bonds9

About ethyl 4-(4-methoxyphenyl)-6-[[2-[(3-methylbenzoyl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-methoxyphenyl)-6-[[2-[(3-methylbenzoyl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46789728) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-6-[[2-[(3-methylbenzoyl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-6-[[2-[(3-methylbenzoyl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46789728
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Nameethyl 4-(4-methoxyphenyl)-6-[[2-[(3-methylbenzoyl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CNC(=O)c2cccc(C)c2)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C25H27N3O7/c1-4-34-24(31)21-19(27-25(32)28-22(21)16-8-10-18(33-3)11-9-16)14-35-20(29)13-26-23(30)17-7-5-6-15(2)12-17/h5-12,22H,4,13-14H2,1-3H3,(H,26,30)(H2,27,28,32)
InChIKeyKIRUKDRBNRFWBG-UHFFFAOYSA-N
XLogP2.15
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (4S)-6-[[2-[(3-methoxybenzoyl)amino]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11918476
ethyl 6-(3-benzamidobutanoyloxymethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46819521
ethyl (4S)-4-(4-chlorophenyl)-6-[(4-methoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41173616
ethyl (4R)-4-(4-chlorophenyl)-6-[(4-methoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41173612
ethyl 6-[[2-(2-ethoxyphenoxy)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43028285
ethyl 4-(4-methoxyphenyl)-6-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46820662
ethyl (4S)-6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41155204
ethyl 6-[(1-hydroxycyclopentanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55701636
ethyl 6-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42985235
ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1258460
ethyl 6-[(2-chloropyridine-4-carbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43035875
ethyl 6-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55320198

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-6-[[2-[(3-methylbenzoyl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-6-[[2-[(3-methylbenzoyl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46789728) is ethyl 4-(4-methoxyphenyl)-6-[[2-[(3-methylbenzoyl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-6-[[2-[(3-methylbenzoyl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-6-[[2-[(3-methylbenzoyl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CNC(=O)c2cccc(C)c2)NC(=O)NC1c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-6-[[2-[(3-methylbenzoyl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KIRUKDRBNRFWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-4-34-24(31)21-19(27-25(32)28-22(21)16-8-10-18(33-3)11-9-16)14-35-20(29)13-26-23(30)17-7-5-6-15(2)12-17/h5-12,22H,4,13-14H2,1-3H3,(H,26,30)(H2,27,28,32).
What are the key properties of ethyl 4-(4-methoxyphenyl)-6-[[2-[(3-methylbenzoyl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-methoxyphenyl)-6-[[2-[(3-methylbenzoyl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 481.51 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-6-[[2-[(3-methylbenzoyl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46789728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).