methyl 2-[[2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate

C22H18ClN3O6 — CID 99743548

IUPACmethyl 2-[[2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1COC2=O
InChIInChI=1S/C22H18ClN3O6/c1-31-20(28)14-4-2-3-5-15(14)24-17(27)10-26-16-11-32-21(29)18(16)19(25-22(26)30)12-6-8-13(23)9-7-12/h2-9,19H,10-11H2,1H3,(H,24,27)(H,25,30)/t19-/m1/s1
InChIKeyMWEKZVSLMVVXCT-LJQANCHMSA-N
MW455.85 g/mol
LogP2.64
Rot. Bonds5

About methyl 2-[[2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate

methyl 2-[[2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate (PubChem CID 99743548) has the molecular formula C22H18ClN3O6 and a molecular weight of 455.85 g/mol. Its IUPAC name is methyl 2-[[2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate
PubChem CID99743548
Molecular FormulaC22H18ClN3O6
Molecular Weight455.85 g/mol
Exact Mass455.09
IUPAC Namemethyl 2-[[2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1COC2=O
InChIInChI=1S/C22H18ClN3O6/c1-31-20(28)14-4-2-3-5-15(14)24-17(27)10-26-16-11-32-21(29)18(16)19(25-22(26)30)12-6-8-13(23)9-7-12/h2-9,19H,10-11H2,1H3,(H,24,27)(H,25,30)/t19-/m1/s1
InChIKeyMWEKZVSLMVVXCT-LJQANCHMSA-N
XLogP2.64
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.85
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 91894895
N-(5-chloro-2-methoxyphenyl)-2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 99747890
2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-phenylacetamide
CID 91894862
2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-phenylacetamide
CID 99743571
2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 99744709
methyl 2-[[2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 53334021
N-(4-chloro-2-fluorophenyl)-2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 91894859
2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 99744680
N-(2-chlorophenyl)-2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 95394589
N-(2-chlorophenyl)-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 53365667
N-(3-chloro-4-methoxyphenyl)-2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 99743551
N-(3-bromophenyl)-2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 91894871

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate (CID 99743548) is methyl 2-[[2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1COC2=O.
What is the InChIKey of methyl 2-[[2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The InChIKey is MWEKZVSLMVVXCT-LJQANCHMSA-N. The full InChI is InChI=1S/C22H18ClN3O6/c1-31-20(28)14-4-2-3-5-15(14)24-17(27)10-26-16-11-32-21(29)18(16)19(25-22(26)30)12-6-8-13(23)9-7-12/h2-9,19H,10-11H2,1H3,(H,24,27)(H,25,30)/t19-/m1/s1.
What are the key properties of methyl 2-[[2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate?
methyl 2-[[2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate has a molecular weight of 455.85 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 99743548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).