(E)-3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile

C24H20F2N4O3 — CID 25029213

IUPAC(E)-3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(F)nc(F)c2)c1
InChIInChI=1S/C24H20F2N4O3/c1-13(2)20-21(22(31)17-8-14(3)7-15(9-17)5-4-6-27)30(24(33)29-23(20)32)12-16-10-18(25)28-19(26)11-16/h4-5,7-11,13H,12H2,1-3H3,(H,29,32,33)/b5-4+
InChIKeyAKEPSNOPHDPQJS-SNAWJCMRSA-N
MW450.45 g/mol
LogP3.46
Rot. Bonds6

About (E)-3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile

(E)-3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile (PubChem CID 25029213) has the molecular formula C24H20F2N4O3 and a molecular weight of 450.45 g/mol. Its IUPAC name is (E)-3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile
PubChem CID25029213
Molecular FormulaC24H20F2N4O3
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name(E)-3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(F)nc(F)c2)c1
InChIInChI=1S/C24H20F2N4O3/c1-13(2)20-21(22(31)17-8-14(3)7-15(9-17)5-4-6-27)30(24(33)29-23(20)32)12-16-10-18(25)28-19(26)11-16/h4-5,7-11,13H,12H2,1-3H3,(H,29,32,33)/b5-4+
InChIKeyAKEPSNOPHDPQJS-SNAWJCMRSA-N
XLogP3.46
TPSA108.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile (CID 25029213) is (E)-3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(F)nc(F)c2)c1.
What is the InChIKey of (E)-3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile?
The InChIKey is AKEPSNOPHDPQJS-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H20F2N4O3/c1-13(2)20-21(22(31)17-8-14(3)7-15(9-17)5-4-6-27)30(24(33)29-23(20)32)12-16-10-18(25)28-19(26)11-16/h4-5,7-11,13H,12H2,1-3H3,(H,29,32,33)/b5-4+.
What are the key properties of (E)-3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile?
(E)-3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile has a molecular weight of 450.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile is sourced from PubChem (CID 25029213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).