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

C23H22ClN3O4 — CID 99743672

IUPACN-[2-(4-chlorophenyl)ethyl]-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
SMILESCc1ccc([C@@H]2NC(=O)N(CC(=O)NCCc3ccc(Cl)cc3)C3=C2C(=O)OC3)cc1
InChIInChI=1S/C23H22ClN3O4/c1-14-2-6-16(7-3-14)21-20-18(13-31-22(20)29)27(23(30)26-21)12-19(28)25-11-10-15-4-8-17(24)9-5-15/h2-9,21H,10-13H2,1H3,(H,25,28)(H,26,30)/t21-/m0/s1
InChIKeyKGJZBVCLRKPYMZ-NRFANRHFSA-N
MW439.90 g/mol
LogP2.88
Rot. Bonds6

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

N-[2-(4-chlorophenyl)ethyl]-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide (PubChem CID 99743672) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
PubChem CID99743672
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
SMILESCc1ccc([C@@H]2NC(=O)N(CC(=O)NCCc3ccc(Cl)cc3)C3=C2C(=O)OC3)cc1
InChIInChI=1S/C23H22ClN3O4/c1-14-2-6-16(7-3-14)21-20-18(13-31-22(20)29)27(23(30)26-21)12-19(28)25-11-10-15-4-8-17(24)9-5-15/h2-9,21H,10-13H2,1H3,(H,25,28)(H,26,30)/t21-/m0/s1
InChIKeyKGJZBVCLRKPYMZ-NRFANRHFSA-N
XLogP2.88
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 99744681
N-[(2-chlorophenyl)methyl]-2-[(4R)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 99743789
2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 91894966
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
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
2-[(4R)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 99744677
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
N-(3,5-difluorophenyl)-2-[(4R)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 99743701
N-(3-acetylphenyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 99743671
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide (CID 99743672) is N-[2-(4-chlorophenyl)ethyl]-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide is Cc1ccc([C@@H]2NC(=O)N(CC(=O)NCCc3ccc(Cl)cc3)C3=C2C(=O)OC3)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
The InChIKey is KGJZBVCLRKPYMZ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-14-2-6-16(7-3-14)21-20-18(13-31-22(20)29)27(23(30)26-21)12-19(28)25-11-10-15-4-8-17(24)9-5-15/h2-9,21H,10-13H2,1H3,(H,25,28)(H,26,30)/t21-/m0/s1.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide has a molecular weight of 439.90 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 99743672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).