ethyl 5-benzamido-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxylate

C22H21N3O5 — CID 102333626

IUPACethyl 5-benzamido-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxylate
SMILESCCOC(=O)c1ncc(NC(=O)c2ccccc2)c(=O)n1Cc1ccc(OC)cc1
InChIInChI=1S/C22H21N3O5/c1-3-30-22(28)19-23-13-18(24-20(26)16-7-5-4-6-8-16)21(27)25(19)14-15-9-11-17(29-2)12-10-15/h4-13H,3,14H2,1-2H3,(H,24,26)
InChIKeyPPMAVSRBNVGTNK-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.73
Rot. Bonds7

About ethyl 5-benzamido-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxylate

ethyl 5-benzamido-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxylate (PubChem CID 102333626) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is ethyl 5-benzamido-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzamido-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxylate
PubChem CID102333626
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Nameethyl 5-benzamido-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxylate
SMILESCCOC(=O)c1ncc(NC(=O)c2ccccc2)c(=O)n1Cc1ccc(OC)cc1
InChIInChI=1S/C22H21N3O5/c1-3-30-22(28)19-23-13-18(24-20(26)16-7-5-4-6-8-16)21(27)25(19)14-15-9-11-17(29-2)12-10-15/h4-13H,3,14H2,1-2H3,(H,24,26)
InChIKeyPPMAVSRBNVGTNK-UHFFFAOYSA-N
XLogP2.73
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-ethyl-2-(4-methoxyphenyl)-6-oxopyrimidin-5-yl]benzamide
CID 142150656
2-[5-benzamido-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetic acid
CID 10293083
5-benzamido-N-[1-butan-2-yl-2-[[2-(methylcarbamoyl)-1-(2-methylpropyl)-6-oxo-4,5-dihydropyrimidin-5-yl]carbamoyl]-6-oxopyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxamide
CID 171352824
ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate
CID 53277831
ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 66668814
ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
CID 143011204
ethyl 5-[(4-methoxybenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate
CID 1473621
diethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate
CID 86070957
N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide
CID 86717709
N-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-4-methoxybenzamide
CID 43813136
ethyl [4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930941
5-[(4-methoxyphenyl)methyl]-N-(2-methylphenyl)-4-oxopyrazolo[1,5-a]quinoxaline-7-carboxamide
CID 91903366

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzamido-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxylate?
The IUPAC name of ethyl 5-benzamido-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxylate (CID 102333626) is ethyl 5-benzamido-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5-benzamido-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5-benzamido-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxylate is CCOC(=O)c1ncc(NC(=O)c2ccccc2)c(=O)n1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 5-benzamido-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxylate?
The InChIKey is PPMAVSRBNVGTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-3-30-22(28)19-23-13-18(24-20(26)16-7-5-4-6-8-16)21(27)25(19)14-15-9-11-17(29-2)12-10-15/h4-13H,3,14H2,1-2H3,(H,24,26).
What are the key properties of ethyl 5-benzamido-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxylate?
ethyl 5-benzamido-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzamido-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxylate is sourced from PubChem (CID 102333626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).