(2E)-2-[(E)-2-(4-cyclopropyl-2-fluorophenyl)but-2-enylidene]-N,6-diethyl-1-methyl-N-pentan-2-ylpyrimidine-4-carboxamide

C28H38FN3O — CID 166805346

IUPAC(2E)-2-[(E)-2-(4-cyclopropyl-2-fluorophenyl)but-2-enylidene]-N,6-diethyl-1-methyl-N-pentan-2-ylpyrimidine-4-carboxamide
SMILESC/C=C(\C=C1\N=C(C(=O)N(CC)C(C)CCC)C=C(CC)N1C)c1ccc(C2CC2)cc1F
InChIInChI=1S/C28H38FN3O/c1-7-11-19(5)32(10-4)28(33)26-18-23(9-3)31(6)27(30-26)17-20(8-2)24-15-14-22(16-25(24)29)21-12-13-21/h8,14-19,21H,7,9-13H2,1-6H3/b20-8+,27-17-
InChIKeyAODLTORNMQYZGM-CLTMHIGSSA-N
MW451.63 g/mol
LogP6.67
Rot. Bonds9

About (2E)-2-[(E)-2-(4-cyclopropyl-2-fluorophenyl)but-2-enylidene]-N,6-diethyl-1-methyl-N-pentan-2-ylpyrimidine-4-carboxamide

(2E)-2-[(E)-2-(4-cyclopropyl-2-fluorophenyl)but-2-enylidene]-N,6-diethyl-1-methyl-N-pentan-2-ylpyrimidine-4-carboxamide (PubChem CID 166805346) has the molecular formula C28H38FN3O and a molecular weight of 451.63 g/mol. Its IUPAC name is (2E)-2-[(E)-2-(4-cyclopropyl-2-fluorophenyl)but-2-enylidene]-N,6-diethyl-1-methyl-N-pentan-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name(2E)-2-[(E)-2-(4-cyclopropyl-2-fluorophenyl)but-2-enylidene]-N,6-diethyl-1-methyl-N-pentan-2-ylpyrimidine-4-carboxamide
PubChem CID166805346
Molecular FormulaC28H38FN3O
Molecular Weight451.63 g/mol
Exact Mass451.30
IUPAC Name(2E)-2-[(E)-2-(4-cyclopropyl-2-fluorophenyl)but-2-enylidene]-N,6-diethyl-1-methyl-N-pentan-2-ylpyrimidine-4-carboxamide
SMILESC/C=C(\C=C1\N=C(C(=O)N(CC)C(C)CCC)C=C(CC)N1C)c1ccc(C2CC2)cc1F
InChIInChI=1S/C28H38FN3O/c1-7-11-19(5)32(10-4)28(33)26-18-23(9-3)31(6)27(30-26)17-20(8-2)24-15-14-22(16-25(24)29)21-12-13-21/h8,14-19,21H,7,9-13H2,1-6H3/b20-8+,27-17-
InChIKeyAODLTORNMQYZGM-CLTMHIGSSA-N
XLogP6.67
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.63
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-2-(4-cyclopropyl-2-fluorophenyl)but-2-enylidene]-N,6-diethyl-1-methyl-N-pentan-2-ylpyrimidine-4-carboxamide?
The IUPAC name of (2E)-2-[(E)-2-(4-cyclopropyl-2-fluorophenyl)but-2-enylidene]-N,6-diethyl-1-methyl-N-pentan-2-ylpyrimidine-4-carboxamide (CID 166805346) is (2E)-2-[(E)-2-(4-cyclopropyl-2-fluorophenyl)but-2-enylidene]-N,6-diethyl-1-methyl-N-pentan-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for (2E)-2-[(E)-2-(4-cyclopropyl-2-fluorophenyl)but-2-enylidene]-N,6-diethyl-1-methyl-N-pentan-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for (2E)-2-[(E)-2-(4-cyclopropyl-2-fluorophenyl)but-2-enylidene]-N,6-diethyl-1-methyl-N-pentan-2-ylpyrimidine-4-carboxamide is C/C=C(\C=C1\N=C(C(=O)N(CC)C(C)CCC)C=C(CC)N1C)c1ccc(C2CC2)cc1F.
What is the InChIKey of (2E)-2-[(E)-2-(4-cyclopropyl-2-fluorophenyl)but-2-enylidene]-N,6-diethyl-1-methyl-N-pentan-2-ylpyrimidine-4-carboxamide?
The InChIKey is AODLTORNMQYZGM-CLTMHIGSSA-N. The full InChI is InChI=1S/C28H38FN3O/c1-7-11-19(5)32(10-4)28(33)26-18-23(9-3)31(6)27(30-26)17-20(8-2)24-15-14-22(16-25(24)29)21-12-13-21/h8,14-19,21H,7,9-13H2,1-6H3/b20-8+,27-17-.
What are the key properties of (2E)-2-[(E)-2-(4-cyclopropyl-2-fluorophenyl)but-2-enylidene]-N,6-diethyl-1-methyl-N-pentan-2-ylpyrimidine-4-carboxamide?
(2E)-2-[(E)-2-(4-cyclopropyl-2-fluorophenyl)but-2-enylidene]-N,6-diethyl-1-methyl-N-pentan-2-ylpyrimidine-4-carboxamide has a molecular weight of 451.63 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-2-(4-cyclopropyl-2-fluorophenyl)but-2-enylidene]-N,6-diethyl-1-methyl-N-pentan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 166805346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).