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

C22H20BrN3O4 — CID 91894988

IUPACN-(4-bromo-3-methylphenyl)-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)c(C)c3)C3=C2C(=O)OC3)cc1
InChIInChI=1S/C22H20BrN3O4/c1-12-3-5-14(6-4-12)20-19-17(11-30-21(19)28)26(22(29)25-20)10-18(27)24-15-7-8-16(23)13(2)9-15/h3-9,20H,10-11H2,1-2H3,(H,24,27)(H,25,29)
InChIKeyVSDVFTGIIDOTGZ-UHFFFAOYSA-N
MW470.32 g/mol
LogP3.58
Rot. Bonds4

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

N-(4-bromo-3-methylphenyl)-2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide (PubChem CID 91894988) has the molecular formula C22H20BrN3O4 and a molecular weight of 470.32 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-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-3-methylphenyl)-2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
PubChem CID91894988
Molecular FormulaC22H20BrN3O4
Molecular Weight470.32 g/mol
Exact Mass469.06
IUPAC NameN-(4-bromo-3-methylphenyl)-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)c(C)c3)C3=C2C(=O)OC3)cc1
InChIInChI=1S/C22H20BrN3O4/c1-12-3-5-14(6-4-12)20-19-17(11-30-21(19)28)26(22(29)25-20)10-18(27)24-15-7-8-16(23)13(2)9-15/h3-9,20H,10-11H2,1-2H3,(H,24,27)(H,25,29)
InChIKeyVSDVFTGIIDOTGZ-UHFFFAOYSA-N
XLogP3.58
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-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-3-methylphenyl)-2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide (CID 91894988) is N-(4-bromo-3-methylphenyl)-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-3-methylphenyl)-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-3-methylphenyl)-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)c(C)c3)C3=C2C(=O)OC3)cc1.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
The InChIKey is VSDVFTGIIDOTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O4/c1-12-3-5-14(6-4-12)20-19-17(11-30-21(19)28)26(22(29)25-20)10-18(27)24-15-7-8-16(23)13(2)9-15/h3-9,20H,10-11H2,1-2H3,(H,24,27)(H,25,29).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
N-(4-bromo-3-methylphenyl)-2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide has a molecular weight of 470.32 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 91894988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).