3-[3-[(2,5-difluoro-2-methylpyrrol-3-yl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile

C21H18F2N4O3 — CID 71125249

IUPAC3-[3-[(2,5-difluoro-2-methylpyrrol-3-yl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile
SMILESCCc1c(C(=O)c2cc(C)cc(C#N)c2)n(CC2=CC(F)=NC2(C)F)c(=O)[nH]c1=O
InChIInChI=1S/C21H18F2N4O3/c1-4-15-17(18(28)13-6-11(2)5-12(7-13)9-24)27(20(30)25-19(15)29)10-14-8-16(22)26-21(14,3)23/h5-8H,4,10H2,1-3H3,(H,25,29,30)
InChIKeyXNJCEZTXCOYBOJ-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.50
Rot. Bonds5

About 3-[3-[(2,5-difluoro-2-methylpyrrol-3-yl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile

3-[3-[(2,5-difluoro-2-methylpyrrol-3-yl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile (PubChem CID 71125249) has the molecular formula C21H18F2N4O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is 3-[3-[(2,5-difluoro-2-methylpyrrol-3-yl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[3-[(2,5-difluoro-2-methylpyrrol-3-yl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile
PubChem CID71125249
Molecular FormulaC21H18F2N4O3
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name3-[3-[(2,5-difluoro-2-methylpyrrol-3-yl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile
SMILESCCc1c(C(=O)c2cc(C)cc(C#N)c2)n(CC2=CC(F)=NC2(C)F)c(=O)[nH]c1=O
InChIInChI=1S/C21H18F2N4O3/c1-4-15-17(18(28)13-6-11(2)5-12(7-13)9-24)27(20(30)25-19(15)29)10-14-8-16(22)26-21(14,3)23/h5-8H,4,10H2,1-3H3,(H,25,29,30)
InChIKeyXNJCEZTXCOYBOJ-UHFFFAOYSA-N
XLogP2.50
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,5-difluoro-2-methylpyrrol-3-yl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile?
The IUPAC name of 3-[3-[(2,5-difluoro-2-methylpyrrol-3-yl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile (CID 71125249) is 3-[3-[(2,5-difluoro-2-methylpyrrol-3-yl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile.
What is the SMILES notation for 3-[3-[(2,5-difluoro-2-methylpyrrol-3-yl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile?
The canonical SMILES for 3-[3-[(2,5-difluoro-2-methylpyrrol-3-yl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile is CCc1c(C(=O)c2cc(C)cc(C#N)c2)n(CC2=CC(F)=NC2(C)F)c(=O)[nH]c1=O.
What is the InChIKey of 3-[3-[(2,5-difluoro-2-methylpyrrol-3-yl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile?
The InChIKey is XNJCEZTXCOYBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3/c1-4-15-17(18(28)13-6-11(2)5-12(7-13)9-24)27(20(30)25-19(15)29)10-14-8-16(22)26-21(14,3)23/h5-8H,4,10H2,1-3H3,(H,25,29,30).
What are the key properties of 3-[3-[(2,5-difluoro-2-methylpyrrol-3-yl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile?
3-[3-[(2,5-difluoro-2-methylpyrrol-3-yl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile has a molecular weight of 412.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,5-difluoro-2-methylpyrrol-3-yl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile is sourced from PubChem (CID 71125249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).