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

C21H17BrFN3O4 — CID 91894955

IUPACN-(4-bromo-2-fluorophenyl)-2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
SMILESCc1ccc(C2NC(=O)N(CC(=O)Nc3ccc(Br)cc3F)C3=C2C(=O)OC3)cc1
InChIInChI=1S/C21H17BrFN3O4/c1-11-2-4-12(5-3-11)19-18-16(10-30-20(18)28)26(21(29)25-19)9-17(27)24-15-7-6-13(22)8-14(15)23/h2-8,19H,9-10H2,1H3,(H,24,27)(H,25,29)
InChIKeyUOFHZJCXMFKCBC-UHFFFAOYSA-N
MW474.29 g/mol
LogP3.41
Rot. Bonds4

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

N-(4-bromo-2-fluorophenyl)-2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide (PubChem CID 91894955) has the molecular formula C21H17BrFN3O4 and a molecular weight of 474.29 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
PubChem CID91894955
Molecular FormulaC21H17BrFN3O4
Molecular Weight474.29 g/mol
Exact Mass473.04
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
SMILESCc1ccc(C2NC(=O)N(CC(=O)Nc3ccc(Br)cc3F)C3=C2C(=O)OC3)cc1
InChIInChI=1S/C21H17BrFN3O4/c1-11-2-4-12(5-3-11)19-18-16(10-30-20(18)28)26(21(29)25-19)9-17(27)24-15-7-6-13(22)8-14(15)23/h2-8,19H,9-10H2,1H3,(H,24,27)(H,25,29)
InChIKeyUOFHZJCXMFKCBC-UHFFFAOYSA-N
XLogP3.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.29
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide (CID 91894955) is N-(4-bromo-2-fluorophenyl)-2-[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-(4-bromo-2-fluorophenyl)-2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide is Cc1ccc(C2NC(=O)N(CC(=O)Nc3ccc(Br)cc3F)C3=C2C(=O)OC3)cc1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
The InChIKey is UOFHZJCXMFKCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN3O4/c1-11-2-4-12(5-3-11)19-18-16(10-30-20(18)28)26(21(29)25-19)9-17(27)24-15-7-6-13(22)8-14(15)23/h2-8,19H,9-10H2,1H3,(H,24,27)(H,25,29).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
N-(4-bromo-2-fluorophenyl)-2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide has a molecular weight of 474.29 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 91894955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).