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

C21H16F2N4O3 — CID 25028989

IUPAC3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile
SMILESCCc1c(C(=O)c2cc(C)cc(C#N)c2)n(Cc2cc(F)nc(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H16F2N4O3/c1-3-15-18(19(28)14-5-11(2)4-12(6-14)9-24)27(21(30)26-20(15)29)10-13-7-16(22)25-17(23)8-13/h4-8H,3,10H2,1-2H3,(H,26,29,30)
InChIKeyNOSCUAIQKOTPNQ-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.23
Rot. Bonds5

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

3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile (PubChem CID 25028989) has the molecular formula C21H16F2N4O3 and a molecular weight of 410.38 g/mol. Its IUPAC name is 3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile
PubChem CID25028989
Molecular FormulaC21H16F2N4O3
Molecular Weight410.38 g/mol
Exact Mass410.12
IUPAC Name3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile
SMILESCCc1c(C(=O)c2cc(C)cc(C#N)c2)n(Cc2cc(F)nc(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H16F2N4O3/c1-3-15-18(19(28)14-5-11(2)4-12(6-14)9-24)27(21(30)26-20(15)29)10-13-7-16(22)25-17(23)8-13/h4-8H,3,10H2,1-2H3,(H,26,29,30)
InChIKeyNOSCUAIQKOTPNQ-UHFFFAOYSA-N
XLogP2.23
TPSA108.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile?
The IUPAC name of 3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile (CID 25028989) is 3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile.
What is the SMILES notation for 3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile?
The canonical SMILES for 3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile is CCc1c(C(=O)c2cc(C)cc(C#N)c2)n(Cc2cc(F)nc(F)c2)c(=O)[nH]c1=O.
What is the InChIKey of 3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile?
The InChIKey is NOSCUAIQKOTPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O3/c1-3-15-18(19(28)14-5-11(2)4-12(6-14)9-24)27(21(30)26-20(15)29)10-13-7-16(22)25-17(23)8-13/h4-8H,3,10H2,1-2H3,(H,26,29,30).
What are the key properties of 3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile?
3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile has a molecular weight of 410.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile is sourced from PubChem (CID 25028989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).