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

C22H20ClN3O6 — CID 99744709

IUPAC2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)CN2C(=O)N[C@@H](c3ccc(Cl)cc3)C3=C2COC3=O)c1
InChIInChI=1S/C22H20ClN3O6/c1-30-14-7-8-17(31-2)15(9-14)24-18(27)10-26-16-11-32-21(28)19(16)20(25-22(26)29)12-3-5-13(23)6-4-12/h3-9,20H,10-11H2,1-2H3,(H,24,27)(H,25,29)/t20-/m0/s1
InChIKeyUMFMGNRGJUCDRT-FQEVSTJZSA-N
MW457.87 g/mol
LogP2.87
Rot. Bonds6

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

2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 99744709) has the molecular formula C22H20ClN3O6 and a molecular weight of 457.87 g/mol. Its IUPAC name is 2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
PubChem CID99744709
Molecular FormulaC22H20ClN3O6
Molecular Weight457.87 g/mol
Exact Mass457.10
IUPAC Name2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)CN2C(=O)N[C@@H](c3ccc(Cl)cc3)C3=C2COC3=O)c1
InChIInChI=1S/C22H20ClN3O6/c1-30-14-7-8-17(31-2)15(9-14)24-18(27)10-26-16-11-32-21(28)19(16)20(25-22(26)29)12-3-5-13(23)6-4-12/h3-9,20H,10-11H2,1-2H3,(H,24,27)(H,25,29)/t20-/m0/s1
InChIKeyUMFMGNRGJUCDRT-FQEVSTJZSA-N
XLogP2.87
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide 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
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
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
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-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-phenylacetamide
CID 91894862
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
2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 53334054
2-[(4S)-4-(4-methoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-propan-2-ylacetamide
CID 99745334
1-ethyl-4-(4-methoxyphenyl)-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione
CID 91887145
N-[(3-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 91894971
N-(2-chlorophenyl)-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 53365667

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide?
The IUPAC name of 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) is 2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c(NC(=O)CN2C(=O)N[C@@H](c3ccc(Cl)cc3)C3=C2COC3=O)c1.
What is the InChIKey of 2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide?
The InChIKey is UMFMGNRGJUCDRT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20ClN3O6/c1-30-14-7-8-17(31-2)15(9-14)24-18(27)10-26-16-11-32-21(28)19(16)20(25-22(26)29)12-3-5-13(23)6-4-12/h3-9,20H,10-11H2,1-2H3,(H,24,27)(H,25,29)/t20-/m0/s1.
What are the key properties of 2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide?
2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 457.87 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 99744709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).