2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C22H20ClN3O5 — CID 91894875

IUPAC2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)NC(c3ccc(Cl)cc3)C3=C2COC3=O)cc1
InChIInChI=1S/C22H20ClN3O5/c1-30-16-8-2-13(3-9-16)10-24-18(27)11-26-17-12-31-21(28)19(17)20(25-22(26)29)14-4-6-15(23)7-5-14/h2-9,20H,10-12H2,1H3,(H,24,27)(H,25,29)
InChIKeyWRBRNMFTEMBIDD-UHFFFAOYSA-N
MW441.87 g/mol
LogP2.54
Rot. Bonds6

About 2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 91894875) has the molecular formula C22H20ClN3O5 and a molecular weight of 441.87 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID91894875
Molecular FormulaC22H20ClN3O5
Molecular Weight441.87 g/mol
Exact Mass441.11
IUPAC Name2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)NC(c3ccc(Cl)cc3)C3=C2COC3=O)cc1
InChIInChI=1S/C22H20ClN3O5/c1-30-16-8-2-13(3-9-16)10-24-18(27)11-26-17-12-31-21(28)19(17)20(25-22(26)29)14-4-6-15(23)7-5-14/h2-9,20H,10-12H2,1H3,(H,24,27)(H,25,29)
InChIKeyWRBRNMFTEMBIDD-UHFFFAOYSA-N
XLogP2.54
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

4-Methoxybenzyl 4-(3-chlorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855423
Ethyl 4-(4-methoxyphenyl)-6-{[(4-methylbenzyl)amino]methyl}-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2978984
ethyl 4-(4-chlorophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5461426
Benzyl 3-butyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5461673
Ethyl 4-(4-chlorophenyl)-6-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 24792880
Ethyl 1-benzyl-2-hydroxy-4-(4-methoxyphenyl)-6-methyl-1,4-dihydro-5-pyrimidinecarboxylate
CID 2937044
Ethyl 4-(1,3-benzodioxol-5-yl)-6-{[(2-chlorobenzyl)amino]methyl}-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2978407
4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester
CID 2980951
ethyl 6-[(2,2-dichloro-1-methylcyclopropanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5030123
methyl 4-(4-chlorophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5461421
ethyl 6-[[benzyl(methyl)amino]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16020130
Ethyl 6-{[benzyl(ethyl)amino]methyl}-2-oxo-4-[4-(propan-2-yloxy)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 16020134

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 91894875) is 2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CN2C(=O)NC(c3ccc(Cl)cc3)C3=C2COC3=O)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is WRBRNMFTEMBIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O5/c1-30-16-8-2-13(3-9-16)10-24-18(27)11-26-17-12-31-21(28)19(17)20(25-22(26)29)14-4-6-15(23)7-5-14/h2-9,20H,10-12H2,1H3,(H,24,27)(H,25,29).
What are the key properties of 2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 441.87 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 91894875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).